(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

C33H30Cl2N8O4 — CID 59559760

IUPAC(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
SMILESCOc1ccc(OC2CN(C(=O)C[C@H](NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c3nc(-c4ccc(C)cc4)c(Cl)[nH]3)C2)cc1
InChIInChI=1S/C33H30Cl2N8O4/c1-20-3-5-21(6-4-20)31-32(35)39-33(38-31)27(16-30(45)42-17-26(18-42)47-25-11-9-24(46-2)10-12-25)37-29(44)14-7-22-15-23(34)8-13-28(22)43-19-36-40-41-43/h3-15,19,26-27H,16-18H2,1-2H3,(H,37,44)(H,38,39)/b14-7+/t27-/m0/s1
InChIKeyAONTVPKUIXHNDZ-QSVQOIOGSA-N
MW673.56 g/mol
LogP5.23
Rot. Bonds11

About (E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (PubChem CID 59559760) has the molecular formula C33H30Cl2N8O4 and a molecular weight of 673.56 g/mol. Its IUPAC name is (E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
PubChem CID59559760
Molecular FormulaC33H30Cl2N8O4
Molecular Weight673.56 g/mol
Exact Mass672.18
IUPAC Name(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
SMILESCOc1ccc(OC2CN(C(=O)C[C@H](NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c3nc(-c4ccc(C)cc4)c(Cl)[nH]3)C2)cc1
InChIInChI=1S/C33H30Cl2N8O4/c1-20-3-5-21(6-4-20)31-32(35)39-33(38-31)27(16-30(45)42-17-26(18-42)47-25-11-9-24(46-2)10-12-25)37-29(44)14-7-22-15-23(34)8-13-28(22)43-19-36-40-41-43/h3-15,19,26-27H,16-18H2,1-2H3,(H,37,44)(H,38,39)/b14-7+/t27-/m0/s1
InChIKeyAONTVPKUIXHNDZ-QSVQOIOGSA-N
XLogP5.23
TPSA140.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.56
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-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-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (CID 59559760) is (E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is COc1ccc(OC2CN(C(=O)C[C@H](NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c3nc(-c4ccc(C)cc4)c(Cl)[nH]3)C2)cc1.
What is the InChIKey of (E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
The InChIKey is AONTVPKUIXHNDZ-QSVQOIOGSA-N. The full InChI is InChI=1S/C33H30Cl2N8O4/c1-20-3-5-21(6-4-20)31-32(35)39-33(38-31)27(16-30(45)42-17-26(18-42)47-25-11-9-24(46-2)10-12-25)37-29(44)14-7-22-15-23(34)8-13-28(22)43-19-36-40-41-43/h3-15,19,26-27H,16-18H2,1-2H3,(H,37,44)(H,38,39)/b14-7+/t27-/m0/s1.
What are the key properties of (E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 673.56 g/mol, XLogP of 5.23, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 59559760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).