1-methyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)azepane-2-carboxamide

C20H27N3OS — CID 131922742

IUPAC1-methyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)azepane-2-carboxamide
SMILESCc1ccc(CN(Cc2ccncc2)C(=O)C2CCCCCN2C)s1
InChIInChI=1S/C20H27N3OS/c1-16-7-8-18(25-16)15-23(14-17-9-11-21-12-10-17)20(24)19-6-4-3-5-13-22(19)2/h7-12,19H,3-6,13-15H2,1-2H3
InChIKeyVCIZMXWVSYVCKT-UHFFFAOYSA-N
MW357.52 g/mol
LogP3.85
Rot. Bonds5

About 1-methyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)azepane-2-carboxamide

1-methyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)azepane-2-carboxamide (PubChem CID 131922742) has the molecular formula C20H27N3OS and a molecular weight of 357.52 g/mol. Its IUPAC name is 1-methyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)azepane-2-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)azepane-2-carboxamide
PubChem CID131922742
Molecular FormulaC20H27N3OS
Molecular Weight357.52 g/mol
Exact Mass357.19
IUPAC Name1-methyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)azepane-2-carboxamide
SMILESCc1ccc(CN(Cc2ccncc2)C(=O)C2CCCCCN2C)s1
InChIInChI=1S/C20H27N3OS/c1-16-7-8-18(25-16)15-23(14-17-9-11-21-12-10-17)20(24)19-6-4-3-5-13-22(19)2/h7-12,19H,3-6,13-15H2,1-2H3
InChIKeyVCIZMXWVSYVCKT-UHFFFAOYSA-N
XLogP3.85
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-amino-2-oxoethyl)-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
CID 74239853
1-acetyl-N-ethyl-N-(pyridin-4-ylmethyl)piperidine-2-carboxamide
CID 146086260
(2R)-N-[[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl]-1-methyl-N-(pyridin-4-ylmethyl)piperidine-2-carboxamide
CID 42485472
1-cyclopropyl-4-methyl-N-[(5-methylthiophen-2-yl)methyl]-2-oxo-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
CID 172659790
N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide
CID 70719654
2-[(2R)-1-methylpiperidin-2-yl]-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)acetamide
CID 99943673
(2S)-N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-1-methylazepane-2-carboxamide
CID 97196678
N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-1-methylazepane-2-carboxamide
CID 72881657
2-(1-methylpiperidin-2-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-prop-2-enylacetamide
CID 131926484
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide
CID 3550136
N-(3-imidazol-1-ylpropyl)-1-methyl-N-(pyridin-3-ylmethyl)azepane-2-carboxamide
CID 74244457
2-(5-methylthiophen-2-yl)-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide
CID 56789486

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)azepane-2-carboxamide?
The IUPAC name of 1-methyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)azepane-2-carboxamide (CID 131922742) is 1-methyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)azepane-2-carboxamide.
What is the SMILES notation for 1-methyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)azepane-2-carboxamide?
The canonical SMILES for 1-methyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)azepane-2-carboxamide is Cc1ccc(CN(Cc2ccncc2)C(=O)C2CCCCCN2C)s1.
What is the InChIKey of 1-methyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)azepane-2-carboxamide?
The InChIKey is VCIZMXWVSYVCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3OS/c1-16-7-8-18(25-16)15-23(14-17-9-11-21-12-10-17)20(24)19-6-4-3-5-13-22(19)2/h7-12,19H,3-6,13-15H2,1-2H3.
What are the key properties of 1-methyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)azepane-2-carboxamide?
1-methyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)azepane-2-carboxamide has a molecular weight of 357.52 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)azepane-2-carboxamide is sourced from PubChem (CID 131922742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).