N-[(3S)-2-oxoazepan-3-yl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]pyridine-3-carboxamide

C25H27N3O3S — CID 42210590

IUPACN-[(3S)-2-oxoazepan-3-yl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]pyridine-3-carboxamide
SMILESO=C1NCCCC[C@@H]1N(Cc1cccc(OCCc2ccsc2)c1)C(=O)c1cccnc1
InChIInChI=1S/C25H27N3O3S/c29-24-23(8-1-2-12-27-24)28(25(30)21-6-4-11-26-16-21)17-20-5-3-7-22(15-20)31-13-9-19-10-14-32-18-19/h3-7,10-11,14-16,18,23H,1-2,8-9,12-13,17H2,(H,27,29)/t23-/m0/s1
InChIKeyIBNOLPJBDCXLQF-QHCPKHFHSA-N
MW449.58 g/mol
LogP4.08
Rot. Bonds8

About N-[(3S)-2-oxoazepan-3-yl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]pyridine-3-carboxamide

N-[(3S)-2-oxoazepan-3-yl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]pyridine-3-carboxamide (PubChem CID 42210590) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is N-[(3S)-2-oxoazepan-3-yl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-2-oxoazepan-3-yl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]pyridine-3-carboxamide
PubChem CID42210590
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC NameN-[(3S)-2-oxoazepan-3-yl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]pyridine-3-carboxamide
SMILESO=C1NCCCC[C@@H]1N(Cc1cccc(OCCc2ccsc2)c1)C(=O)c1cccnc1
InChIInChI=1S/C25H27N3O3S/c29-24-23(8-1-2-12-27-24)28(25(30)21-6-4-11-26-16-21)17-20-5-3-7-22(15-20)31-13-9-19-10-14-32-18-19/h3-7,10-11,14-16,18,23H,1-2,8-9,12-13,17H2,(H,27,29)/t23-/m0/s1
InChIKeyIBNOLPJBDCXLQF-QHCPKHFHSA-N
XLogP4.08
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S)-2-oxoazepan-3-yl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]-1,2,5-thiadiazole-3-carboxamide
CID 42439205
N-[(3S)-2-oxoazepan-3-yl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 42347014
N-[[3-[2-(2-fluorophenyl)ethoxy]phenyl]methyl]-3-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide
CID 42342607
3-cyclopentyl-N-(2-oxoazepan-3-yl)-N-(thiophen-3-ylmethyl)propanamide
CID 42707007
3-fluoro-N-[(3S)-2-oxoazepan-3-yl]-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide
CID 42484368
3,5-dimethoxy-N-[[(2S)-oxolan-2-yl]methyl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]benzamide
CID 42501340
N-(2-oxoazepan-3-yl)-N-(thiophen-3-ylmethyl)octanamide
CID 42707005
3-(3-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 26402336
N-[[(2S)-oxolan-2-yl]methyl]-3-phenyl-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]-1,2-oxazole-5-carboxamide
CID 42498720
N-[[(2S)-oxolan-2-yl]methyl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 42479618
2,3-dimethoxy-N-[[(2S)-oxolan-2-yl]methyl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]benzamide
CID 26334698
2,5-dimethoxy-N-[[(2R)-oxolan-2-yl]methyl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]benzamide
CID 26317458

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2-oxoazepan-3-yl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of N-[(3S)-2-oxoazepan-3-yl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]pyridine-3-carboxamide (CID 42210590) is N-[(3S)-2-oxoazepan-3-yl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(3S)-2-oxoazepan-3-yl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(3S)-2-oxoazepan-3-yl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]pyridine-3-carboxamide is O=C1NCCCC[C@@H]1N(Cc1cccc(OCCc2ccsc2)c1)C(=O)c1cccnc1.
What is the InChIKey of N-[(3S)-2-oxoazepan-3-yl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is IBNOLPJBDCXLQF-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H27N3O3S/c29-24-23(8-1-2-12-27-24)28(25(30)21-6-4-11-26-16-21)17-20-5-3-7-22(15-20)31-13-9-19-10-14-32-18-19/h3-7,10-11,14-16,18,23H,1-2,8-9,12-13,17H2,(H,27,29)/t23-/m0/s1.
What are the key properties of N-[(3S)-2-oxoazepan-3-yl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]pyridine-3-carboxamide?
N-[(3S)-2-oxoazepan-3-yl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 449.58 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-2-oxoazepan-3-yl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 42210590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).