5-[4-[benzoyl-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]phenyl]-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide

C36H28N6O2S — CID 91611516

IUPAC5-[4-[benzoyl-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]phenyl]-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
SMILESN#Cc1ccc(Cn2cncc2CN(C(=O)c2ccccc2)c2ccc(-c3ccc(C(=O)NCc4ccncc4)s3)cc2)cc1
InChIInChI=1S/C36H28N6O2S/c37-20-26-6-8-28(9-7-26)23-41-25-39-22-32(41)24-42(36(44)30-4-2-1-3-5-30)31-12-10-29(11-13-31)33-14-15-34(45-33)35(43)40-21-27-16-18-38-19-17-27/h1-19,22,25H,21,23-24H2,(H,40,43)
InChIKeyVDIAXKGJXLECTI-UHFFFAOYSA-N
MW608.73 g/mol
LogP6.70
Rot. Bonds10

About 5-[4-[benzoyl-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]phenyl]-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide

5-[4-[benzoyl-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]phenyl]-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide (PubChem CID 91611516) has the molecular formula C36H28N6O2S and a molecular weight of 608.73 g/mol. Its IUPAC name is 5-[4-[benzoyl-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]phenyl]-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[4-[benzoyl-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]phenyl]-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
PubChem CID91611516
Molecular FormulaC36H28N6O2S
Molecular Weight608.73 g/mol
Exact Mass608.20
IUPAC Name5-[4-[benzoyl-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]phenyl]-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
SMILESN#Cc1ccc(Cn2cncc2CN(C(=O)c2ccccc2)c2ccc(-c3ccc(C(=O)NCc4ccncc4)s3)cc2)cc1
InChIInChI=1S/C36H28N6O2S/c37-20-26-6-8-28(9-7-26)23-41-25-39-22-32(41)24-42(36(44)30-4-2-1-3-5-30)31-12-10-29(11-13-31)33-14-15-34(45-33)35(43)40-21-27-16-18-38-19-17-27/h1-19,22,25H,21,23-24H2,(H,40,43)
InChIKeyVDIAXKGJXLECTI-UHFFFAOYSA-N
XLogP6.70
TPSA103.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.73
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[benzoyl-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]phenyl]-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of 5-[4-[benzoyl-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]phenyl]-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide (CID 91611516) is 5-[4-[benzoyl-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]phenyl]-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-[4-[benzoyl-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]phenyl]-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for 5-[4-[benzoyl-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]phenyl]-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide is N#Cc1ccc(Cn2cncc2CN(C(=O)c2ccccc2)c2ccc(-c3ccc(C(=O)NCc4ccncc4)s3)cc2)cc1.
What is the InChIKey of 5-[4-[benzoyl-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]phenyl]-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide?
The InChIKey is VDIAXKGJXLECTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N6O2S/c37-20-26-6-8-28(9-7-26)23-41-25-39-22-32(41)24-42(36(44)30-4-2-1-3-5-30)31-12-10-29(11-13-31)33-14-15-34(45-33)35(43)40-21-27-16-18-38-19-17-27/h1-19,22,25H,21,23-24H2,(H,40,43).
What are the key properties of 5-[4-[benzoyl-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]phenyl]-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide?
5-[4-[benzoyl-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]phenyl]-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide has a molecular weight of 608.73 g/mol, XLogP of 6.70, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[benzoyl-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]phenyl]-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 91611516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).