(E)-N-[(2S)-4-(4-acetylphenyl)-1-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1,1-dioxothian-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-3-(4-acetylphenyl)-2-oxo-1-piperidin-3-ylpropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-[(2R)-pyrrolidin-2-yl]butan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

C107H108Cl4N24O15S — CID 160507274

IUPAC(E)-N-[(2S)-4-(4-acetylphenyl)-1-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1,1-dioxothian-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-3-(4-acetylphenyl)-2-oxo-1-piperidin-3-ylpropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-[(2R)-pyrrolidin-2-yl]butan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
SMILESCC(=O)c1ccc(CC(=O)[C@@H](NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)C2CCCNC2)cc1.CC(=O)c1ccc(CC(=O)[C@H](CC2CCS(=O)(=O)CC2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)c1ccc(CC(=O)[C@H](C[C@H]2CCCN2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)c1ccc(CC(=O)[C@H](Cc2cc3n(n2)CCOC3)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
InChIInChI=1S/C28H26ClN7O4.C27H28ClN5O5S.2C26H27ClN6O3/c1-18(37)20-4-2-19(3-5-20)12-27(38)25(15-23-14-24-16-40-11-10-35(24)32-23)31-28(39)9-6-21-13-22(29)7-8-26(21)36-17-30-33-34-36;1-18(34)21-4-2-19(3-5-21)15-26(35)24(14-20-10-12-39(37,38)13-11-20)30-27(36)9-6-22-16-23(28)7-8-25(22)33-17-29-31-32-33;1-17(34)19-6-4-18(5-7-19)13-25(35)23(15-22-3-2-12-28-22)30-26(36)11-8-20-14-21(27)9-10-24(20)33-16-29-31-32-33;1-17(34)19-6-4-18(5-7-19)13-24(35)26(21-3-2-12-28-15-21)30-25(36)11-8-20-14-22(27)9-10-23(20)33-16-29-31-32-33/h2-9,13-14,17,25H,10-12,15-16H2,1H3,(H,31,39);2-9,16-17,20,24H,10-15H2,1H3,(H,30,36);4-11,14,16,22-23,28H,2-3,12-13,15H2,1H3,(H,30,36);4-11,14,16,21,26,28H,2-3,12-13,15H2,1H3,(H,30,36)/b2*9-6+;2*11-8+/t25-;24-;22-,23+;21?,26-/m0010/s1
InChIKeyQSOQAZPUSXHBTQ-ITRQQOTHSA-N
MW2144.07 g/mol
LogP11.64
Rot. Bonds39

About (E)-N-[(2S)-4-(4-acetylphenyl)-1-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1,1-dioxothian-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-3-(4-acetylphenyl)-2-oxo-1-piperidin-3-ylpropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-[(2R)-pyrrolidin-2-yl]butan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

(E)-N-[(2S)-4-(4-acetylphenyl)-1-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1,1-dioxothian-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-3-(4-acetylphenyl)-2-oxo-1-piperidin-3-ylpropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-[(2R)-pyrrolidin-2-yl]butan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (PubChem CID 160507274) has the molecular formula C107H108Cl4N24O15S and a molecular weight of 2144.07 g/mol. Its IUPAC name is (E)-N-[(2S)-4-(4-acetylphenyl)-1-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1,1-dioxothian-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-3-(4-acetylphenyl)-2-oxo-1-piperidin-3-ylpropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-[(2R)-pyrrolidin-2-yl]butan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-4-(4-acetylphenyl)-1-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1,1-dioxothian-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-3-(4-acetylphenyl)-2-oxo-1-piperidin-3-ylpropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-[(2R)-pyrrolidin-2-yl]butan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
PubChem CID160507274
Molecular FormulaC107H108Cl4N24O15S
Molecular Weight2144.07 g/mol
Exact Mass2140.69
IUPAC Name(E)-N-[(2S)-4-(4-acetylphenyl)-1-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1,1-dioxothian-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-3-(4-acetylphenyl)-2-oxo-1-piperidin-3-ylpropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-[(2R)-pyrrolidin-2-yl]butan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
SMILESCC(=O)c1ccc(CC(=O)[C@@H](NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)C2CCCNC2)cc1.CC(=O)c1ccc(CC(=O)[C@H](CC2CCS(=O)(=O)CC2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)c1ccc(CC(=O)[C@H](C[C@H]2CCCN2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)c1ccc(CC(=O)[C@H](Cc2cc3n(n2)CCOC3)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
InChIInChI=1S/C28H26ClN7O4.C27H28ClN5O5S.2C26H27ClN6O3/c1-18(37)20-4-2-19(3-5-20)12-27(38)25(15-23-14-24-16-40-11-10-35(24)32-23)31-28(39)9-6-21-13-22(29)7-8-26(21)36-17-30-33-34-36;1-18(34)21-4-2-19(3-5-21)15-26(35)24(14-20-10-12-39(37,38)13-11-20)30-27(36)9-6-22-16-23(28)7-8-25(22)33-17-29-31-32-33;1-17(34)19-6-4-18(5-7-19)13-25(35)23(15-22-3-2-12-28-22)30-26(36)11-8-20-14-21(27)9-10-24(20)33-16-29-31-32-33;1-17(34)19-6-4-18(5-7-19)13-24(35)26(21-3-2-12-28-15-21)30-25(36)11-8-20-14-22(27)9-10-23(20)33-16-29-31-32-33/h2-9,13-14,17,25H,10-12,15-16H2,1H3,(H,31,39);2-9,16-17,20,24H,10-15H2,1H3,(H,30,36);4-11,14,16,22-23,28H,2-3,12-13,15H2,1H3,(H,30,36);4-11,14,16,21,26,28H,2-3,12-13,15H2,1H3,(H,30,36)/b2*9-6+;2*11-8+/t25-;24-;22-,23+;21?,26-/m0010/s1
InChIKeyQSOQAZPUSXHBTQ-ITRQQOTHSA-N
XLogP11.64
TPSA512.61 Ų
H-Bond Donors6
H-Bond Acceptors35
Rotatable Bonds39
Heavy Atoms151
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002144.07
LogP ≤ 511.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[(2S)-4-(4-acetylphenyl)-1-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1,1-dioxothian-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-3-(4-acetylphenyl)-2-oxo-1-piperidin-3-ylpropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-[(2R)-pyrrolidin-2-yl]butan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-4-(4-acetylphenyl)-1-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1,1-dioxothian-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-3-(4-acetylphenyl)-2-oxo-1-piperidin-3-ylpropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-[(2R)-pyrrolidin-2-yl]butan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[(2S)-4-(4-acetylphenyl)-1-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1,1-dioxothian-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-3-(4-acetylphenyl)-2-oxo-1-piperidin-3-ylpropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-[(2R)-pyrrolidin-2-yl]butan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (CID 160507274) is (E)-N-[(2S)-4-(4-acetylphenyl)-1-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1,1-dioxothian-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-3-(4-acetylphenyl)-2-oxo-1-piperidin-3-ylpropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-[(2R)-pyrrolidin-2-yl]butan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-4-(4-acetylphenyl)-1-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1,1-dioxothian-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-3-(4-acetylphenyl)-2-oxo-1-piperidin-3-ylpropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-[(2R)-pyrrolidin-2-yl]butan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(2S)-4-(4-acetylphenyl)-1-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1,1-dioxothian-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-3-(4-acetylphenyl)-2-oxo-1-piperidin-3-ylpropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-[(2R)-pyrrolidin-2-yl]butan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is CC(=O)c1ccc(CC(=O)[C@@H](NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)C2CCCNC2)cc1.CC(=O)c1ccc(CC(=O)[C@H](CC2CCS(=O)(=O)CC2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)c1ccc(CC(=O)[C@H](C[C@H]2CCCN2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)c1ccc(CC(=O)[C@H](Cc2cc3n(n2)CCOC3)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.
What is the InChIKey of (E)-N-[(2S)-4-(4-acetylphenyl)-1-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1,1-dioxothian-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-3-(4-acetylphenyl)-2-oxo-1-piperidin-3-ylpropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-[(2R)-pyrrolidin-2-yl]butan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
The InChIKey is QSOQAZPUSXHBTQ-ITRQQOTHSA-N. The full InChI is InChI=1S/C28H26ClN7O4.C27H28ClN5O5S.2C26H27ClN6O3/c1-18(37)20-4-2-19(3-5-20)12-27(38)25(15-23-14-24-16-40-11-10-35(24)32-23)31-28(39)9-6-21-13-22(29)7-8-26(21)36-17-30-33-34-36;1-18(34)21-4-2-19(3-5-21)15-26(35)24(14-20-10-12-39(37,38)13-11-20)30-27(36)9-6-22-16-23(28)7-8-25(22)33-17-29-31-32-33;1-17(34)19-6-4-18(5-7-19)13-25(35)23(15-22-3-2-12-28-22)30-26(36)11-8-20-14-21(27)9-10-24(20)33-16-29-31-32-33;1-17(34)19-6-4-18(5-7-19)13-24(35)26(21-3-2-12-28-15-21)30-25(36)11-8-20-14-22(27)9-10-23(20)33-16-29-31-32-33/h2-9,13-14,17,25H,10-12,15-16H2,1H3,(H,31,39);2-9,16-17,20,24H,10-15H2,1H3,(H,30,36);4-11,14,16,22-23,28H,2-3,12-13,15H2,1H3,(H,30,36);4-11,14,16,21,26,28H,2-3,12-13,15H2,1H3,(H,30,36)/b2*9-6+;2*11-8+/t25-;24-;22-,23+;21?,26-/m0010/s1.
What are the key properties of (E)-N-[(2S)-4-(4-acetylphenyl)-1-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1,1-dioxothian-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-3-(4-acetylphenyl)-2-oxo-1-piperidin-3-ylpropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-[(2R)-pyrrolidin-2-yl]butan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
(E)-N-[(2S)-4-(4-acetylphenyl)-1-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1,1-dioxothian-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-3-(4-acetylphenyl)-2-oxo-1-piperidin-3-ylpropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-[(2R)-pyrrolidin-2-yl]butan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 2144.07 g/mol, XLogP of 11.64, 39 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-4-(4-acetylphenyl)-1-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1,1-dioxothian-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-3-(4-acetylphenyl)-2-oxo-1-piperidin-3-ylpropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-[(2R)-pyrrolidin-2-yl]butan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 160507274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).