(2S)-2-amino-4-methyl-N-[3-oxo-1-(thiophen-2-ylmethyl)azepan-4-yl]pentanamide

C17H27N3O2S — CID 69309724

IUPAC(2S)-2-amino-4-methyl-N-[3-oxo-1-(thiophen-2-ylmethyl)azepan-4-yl]pentanamide
SMILESCC(C)C[C@H](N)C(=O)NC1CCCN(Cc2cccs2)CC1=O
InChIInChI=1S/C17H27N3O2S/c1-12(2)9-14(18)17(22)19-15-6-3-7-20(11-16(15)21)10-13-5-4-8-23-13/h4-5,8,12,14-15H,3,6-7,9-11,18H2,1-2H3,(H,19,22)/t14-,15?/m0/s1
InChIKeyTVJXKCOXAOFQGA-MLCCFXAWSA-N
MW337.49 g/mol
LogP1.77
Rot. Bonds6

About (2S)-2-amino-4-methyl-N-[3-oxo-1-(thiophen-2-ylmethyl)azepan-4-yl]pentanamide

(2S)-2-amino-4-methyl-N-[3-oxo-1-(thiophen-2-ylmethyl)azepan-4-yl]pentanamide (PubChem CID 69309724) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is (2S)-2-amino-4-methyl-N-[3-oxo-1-(thiophen-2-ylmethyl)azepan-4-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-methyl-N-[3-oxo-1-(thiophen-2-ylmethyl)azepan-4-yl]pentanamide
PubChem CID69309724
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC Name(2S)-2-amino-4-methyl-N-[3-oxo-1-(thiophen-2-ylmethyl)azepan-4-yl]pentanamide
SMILESCC(C)C[C@H](N)C(=O)NC1CCCN(Cc2cccs2)CC1=O
InChIInChI=1S/C17H27N3O2S/c1-12(2)9-14(18)17(22)19-15-6-3-7-20(11-16(15)21)10-13-5-4-8-23-13/h4-5,8,12,14-15H,3,6-7,9-11,18H2,1-2H3,(H,19,22)/t14-,15?/m0/s1
InChIKeyTVJXKCOXAOFQGA-MLCCFXAWSA-N
XLogP1.77
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-2-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]butanamide;dihydrochloride
CID 120503386
(2R)-N-cyclopropyl-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propanamide
CID 8720757
(2S)-2-amino-N-(1-benzyl-3-hydroxyazepan-4-yl)-4-methylpentanamide
CID 69145893
(2S)-2-amino-4-methyl-N-[(4S,7R)-7-methyl-1-methylsulfonyl-3-oxoazepan-4-yl]pentanamide
CID 69001400
(2S)-2-amino-4-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pentanamide
CID 61155981
5,6-dimethoxy-N-[(2S)-4-methyl-1-oxo-1-[(3-oxo-1-thiophen-2-ylsulfonylazepan-4-yl)amino]pentan-2-yl]-1-benzofuran-2-carboxamide
CID 69307981
(2S)-2-methyl-N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]pentanamide
CID 95318380
(2S)-2-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 61164699
(2S)-2-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 93368060
(2S)-N-methyl-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propanamide
CID 8834711
(2R)-2-amino-4-methyl-N-[2-(pyrrolidin-1-ylmethyl)phenyl]pentanamide
CID 104902926
(2S)-2-amino-N-[1-[4-(difluoromethoxy)phenyl]-2-oxopiperidin-3-yl]-4-methylpentanamide
CID 119806156

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methyl-N-[3-oxo-1-(thiophen-2-ylmethyl)azepan-4-yl]pentanamide?
The IUPAC name of (2S)-2-amino-4-methyl-N-[3-oxo-1-(thiophen-2-ylmethyl)azepan-4-yl]pentanamide (CID 69309724) is (2S)-2-amino-4-methyl-N-[3-oxo-1-(thiophen-2-ylmethyl)azepan-4-yl]pentanamide.
What is the SMILES notation for (2S)-2-amino-4-methyl-N-[3-oxo-1-(thiophen-2-ylmethyl)azepan-4-yl]pentanamide?
The canonical SMILES for (2S)-2-amino-4-methyl-N-[3-oxo-1-(thiophen-2-ylmethyl)azepan-4-yl]pentanamide is CC(C)C[C@H](N)C(=O)NC1CCCN(Cc2cccs2)CC1=O.
What is the InChIKey of (2S)-2-amino-4-methyl-N-[3-oxo-1-(thiophen-2-ylmethyl)azepan-4-yl]pentanamide?
The InChIKey is TVJXKCOXAOFQGA-MLCCFXAWSA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-12(2)9-14(18)17(22)19-15-6-3-7-20(11-16(15)21)10-13-5-4-8-23-13/h4-5,8,12,14-15H,3,6-7,9-11,18H2,1-2H3,(H,19,22)/t14-,15?/m0/s1.
What are the key properties of (2S)-2-amino-4-methyl-N-[3-oxo-1-(thiophen-2-ylmethyl)azepan-4-yl]pentanamide?
(2S)-2-amino-4-methyl-N-[3-oxo-1-(thiophen-2-ylmethyl)azepan-4-yl]pentanamide has a molecular weight of 337.49 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methyl-N-[3-oxo-1-(thiophen-2-ylmethyl)azepan-4-yl]pentanamide is sourced from PubChem (CID 69309724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).