5-[2-(hydroxymethyl)-4-pyridinyl]-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide

C27H27N5O3S — CID 139441038

IUPAC5-[2-(hydroxymethyl)-4-pyridinyl]-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](n2c(NC(=O)c3ccc(-c4ccnc(CO)c4)s3)nc3ccccc32)CC1
InChIInChI=1S/C27H27N5O3S/c1-2-25(34)31-14-5-6-20(12-15-31)32-22-8-4-3-7-21(22)29-27(32)30-26(35)24-10-9-23(36-24)18-11-13-28-19(16-18)17-33/h2-4,7-11,13,16,20,33H,1,5-6,12,14-15,17H2,(H,29,30,35)/t20-/m1/s1
InChIKeyNLEAXRUOAQZREQ-HXUWFJFHSA-N
MW501.61 g/mol
LogP4.64
Rot. Bonds6

About 5-[2-(hydroxymethyl)-4-pyridinyl]-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide

5-[2-(hydroxymethyl)-4-pyridinyl]-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 139441038) has the molecular formula C27H27N5O3S and a molecular weight of 501.61 g/mol. Its IUPAC name is 5-[2-(hydroxymethyl)-4-pyridinyl]-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[2-(hydroxymethyl)-4-pyridinyl]-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide
PubChem CID139441038
Molecular FormulaC27H27N5O3S
Molecular Weight501.61 g/mol
Exact Mass501.18
IUPAC Name5-[2-(hydroxymethyl)-4-pyridinyl]-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](n2c(NC(=O)c3ccc(-c4ccnc(CO)c4)s3)nc3ccccc32)CC1
InChIInChI=1S/C27H27N5O3S/c1-2-25(34)31-14-5-6-20(12-15-31)32-22-8-4-3-7-21(22)29-27(32)30-26(35)24-10-9-23(36-24)18-11-13-28-19(16-18)17-33/h2-4,7-11,13,16,20,33H,1,5-6,12,14-15,17H2,(H,29,30,35)/t20-/m1/s1
InChIKeyNLEAXRUOAQZREQ-HXUWFJFHSA-N
XLogP4.64
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(2-fluoro-4-pyridinyl)-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide
CID 139441030
5-(1-methyl-2-oxo-4-pyridinyl)-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide
CID 139440993
5-methyl-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide
CID 139440948
4-methyl-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide
CID 139440943
tert-butyl 2-[2-[[5-[2-(hydroxymethyl)-4-pyridinyl]thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 134277870
5-(2-aminopyrimidin-4-yl)-N-[1-(2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 142287290
N-[5-(morpholin-4-ylmethyl)-1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
CID 139441044
N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1H-pyrrol-3-yl)thiophene-2-carboxamide
CID 159296169
N-[1-(2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)benzimidazol-2-yl]-5-pyridazin-3-ylthiophene-2-carboxamide
CID 142287370
5-(difluoromethyl)-N-[5-[[(3-hydroxycyclobutyl)amino]methyl]-1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide
CID 139440964
5-(furan-2-yl)-N-[6-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 157305362
methyl 5-[[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]carbamoyl]thiophene-2-carboxylate
CID 134277741

Frequently Asked Questions

What is the IUPAC name of 5-[2-(hydroxymethyl)-4-pyridinyl]-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-[2-(hydroxymethyl)-4-pyridinyl]-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide (CID 139441038) is 5-[2-(hydroxymethyl)-4-pyridinyl]-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[2-(hydroxymethyl)-4-pyridinyl]-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-[2-(hydroxymethyl)-4-pyridinyl]-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide is C=CC(=O)N1CCC[C@@H](n2c(NC(=O)c3ccc(-c4ccnc(CO)c4)s3)nc3ccccc32)CC1.
What is the InChIKey of 5-[2-(hydroxymethyl)-4-pyridinyl]-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide?
The InChIKey is NLEAXRUOAQZREQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H27N5O3S/c1-2-25(34)31-14-5-6-20(12-15-31)32-22-8-4-3-7-21(22)29-27(32)30-26(35)24-10-9-23(36-24)18-11-13-28-19(16-18)17-33/h2-4,7-11,13,16,20,33H,1,5-6,12,14-15,17H2,(H,29,30,35)/t20-/m1/s1.
What are the key properties of 5-[2-(hydroxymethyl)-4-pyridinyl]-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide?
5-[2-(hydroxymethyl)-4-pyridinyl]-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide has a molecular weight of 501.61 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(hydroxymethyl)-4-pyridinyl]-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 139441038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).