N-[(3R)-1-[(Z)-2-chlorobut-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C31H28ClN5O4S — CID 129220320

IUPACN-[(3R)-1-[(Z)-2-chlorobut-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC/C=C(\Cl)C(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2C)C1
InChIInChI=1S/C31H28ClN5O4S/c1-3-22(32)30(39)36-15-7-8-19(17-36)34-28(38)27-26-25-24(13-14-33-29(25)42-27)37(31(40)35-26)23-12-11-21(16-18(23)2)41-20-9-5-4-6-10-20/h3-6,9-14,16,19H,7-8,15,17H2,1-2H3,(H,34,38)(H,35,40)/b22-3-/t19-/m1/s1
InChIKeyORQRXVBQWSOEMD-MZHKAJOQSA-N
MW602.12 g/mol
LogP6.94
Rot. Bonds6

About N-[(3R)-1-[(Z)-2-chlorobut-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

N-[(3R)-1-[(Z)-2-chlorobut-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 129220320) has the molecular formula C31H28ClN5O4S and a molecular weight of 602.12 g/mol. Its IUPAC name is N-[(3R)-1-[(Z)-2-chlorobut-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-[(Z)-2-chlorobut-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID129220320
Molecular FormulaC31H28ClN5O4S
Molecular Weight602.12 g/mol
Exact Mass601.16
IUPAC NameN-[(3R)-1-[(Z)-2-chlorobut-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC/C=C(\Cl)C(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2C)C1
InChIInChI=1S/C31H28ClN5O4S/c1-3-22(32)30(39)36-15-7-8-19(17-36)34-28(38)27-26-25-24(13-14-33-29(25)42-27)37(31(40)35-26)23-12-11-21(16-18(23)2)41-20-9-5-4-6-10-20/h3-6,9-14,16,19H,7-8,15,17H2,1-2H3,(H,34,38)(H,35,40)/b22-3-/t19-/m1/s1
InChIKeyORQRXVBQWSOEMD-MZHKAJOQSA-N
XLogP6.94
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.12
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(3R)-1-[(Z)-2-chlorobut-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide with MolForge

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Related Compounds

N-[(3R)-1-[(Z)-2-fluorobut-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129220042
N-[1-[3-cyclopropyl-2-(trifluoromethyl)prop-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 140812175
7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-1-prop-2-ynoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129219906
N-[(3R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129220120
3-[1-[[1-[(Z)-2-chloro-4-(methylamino)but-2-enoyl]piperidin-3-yl]amino]ethenyl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one
CID 129222975
N-[1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;ethane
CID 145330358
N-[(3R)-1-[2-(methylamino)propanoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 134606799
7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[1-(pyrrolidine-3-carbonyl)piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 130474998
[(E)-4-[3-[[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidin-1-yl]-4-oxobut-2-enyl]carbamic acid
CID 130475286
N-[1-(2-cyanoacetyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129220188
N-[(3R)-1-[(3E)-5-(methylamino)penta-1,3-dien-2-yl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129223055
N-[(3R)-1-[(2R)-2,3-dimethoxypropanoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129222724

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[(Z)-2-chlorobut-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of N-[(3R)-1-[(Z)-2-chlorobut-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129220320) is N-[(3R)-1-[(Z)-2-chlorobut-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for N-[(3R)-1-[(Z)-2-chlorobut-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for N-[(3R)-1-[(Z)-2-chlorobut-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is C/C=C(\Cl)C(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2C)C1.
What is the InChIKey of N-[(3R)-1-[(Z)-2-chlorobut-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is ORQRXVBQWSOEMD-MZHKAJOQSA-N. The full InChI is InChI=1S/C31H28ClN5O4S/c1-3-22(32)30(39)36-15-7-8-19(17-36)34-28(38)27-26-25-24(13-14-33-29(25)42-27)37(31(40)35-26)23-12-11-21(16-18(23)2)41-20-9-5-4-6-10-20/h3-6,9-14,16,19H,7-8,15,17H2,1-2H3,(H,34,38)(H,35,40)/b22-3-/t19-/m1/s1.
What are the key properties of N-[(3R)-1-[(Z)-2-chlorobut-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
N-[(3R)-1-[(Z)-2-chlorobut-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 602.12 g/mol, XLogP of 6.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[(Z)-2-chlorobut-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 129220320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).