(2S)-1-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]azepane-2-carboxamide

C14H24N4OS — CID 97138987

IUPAC(2S)-1-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]azepane-2-carboxamide
SMILESCN1CCCCC[C@H]1C(=O)NCCSc1nccn1C
InChIInChI=1S/C14H24N4OS/c1-17-9-5-3-4-6-12(17)13(19)15-8-11-20-14-16-7-10-18(14)2/h7,10,12H,3-6,8-9,11H2,1-2H3,(H,15,19)/t12-/m0/s1
InChIKeyDSUHTTHYCITFIA-LBPRGKRZSA-N
MW296.44 g/mol
LogP1.50
Rot. Bonds5

About (2S)-1-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]azepane-2-carboxamide

(2S)-1-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]azepane-2-carboxamide (PubChem CID 97138987) has the molecular formula C14H24N4OS and a molecular weight of 296.44 g/mol. Its IUPAC name is (2S)-1-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]azepane-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]azepane-2-carboxamide
PubChem CID97138987
Molecular FormulaC14H24N4OS
Molecular Weight296.44 g/mol
Exact Mass296.17
IUPAC Name(2S)-1-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]azepane-2-carboxamide
SMILESCN1CCCCC[C@H]1C(=O)NCCSc1nccn1C
InChIInChI=1S/C14H24N4OS/c1-17-9-5-3-4-6-12(17)13(19)15-8-11-20-14-16-7-10-18(14)2/h7,10,12H,3-6,8-9,11H2,1-2H3,(H,15,19)/t12-/m0/s1
InChIKeyDSUHTTHYCITFIA-LBPRGKRZSA-N
XLogP1.50
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-1-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]azepane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-methyl-N-(2-pyridin-2-ylsulfanylethyl)azepane-2-carboxamide
CID 97189055
1-(2-methoxyacetyl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]piperidine-4-carboxamide
CID 72922739
1-cyclopropyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-5-oxopyrrolidine-3-carboxamide
CID 50984090
1-methyl-N-(2-pyrazin-2-ylethyl)azepane-2-carboxamide
CID 72838302
1-methyl-N-(3-phenylsulfanylpropyl)azepane-2-carboxamide
CID 72913227
1-cyclopentyl-2-(1-methylimidazol-2-yl)sulfanylethanone
CID 115648629
(3R)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 40971950
N-(cyclooctylmethyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 75405791
2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]acetamide
CID 91843779
(2S)-1-methyl-N-[3-(1,2,4-triazol-4-yl)propyl]azepane-2-carboxamide
CID 97209651
N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,2-oxazole-5-carboxamide
CID 77098246
N-(cyclohexylcarbamoyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 40529241

Frequently Asked Questions

What is the IUPAC name of (2S)-1-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]azepane-2-carboxamide?
The IUPAC name of (2S)-1-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]azepane-2-carboxamide (CID 97138987) is (2S)-1-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]azepane-2-carboxamide.
What is the SMILES notation for (2S)-1-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]azepane-2-carboxamide?
The canonical SMILES for (2S)-1-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]azepane-2-carboxamide is CN1CCCCC[C@H]1C(=O)NCCSc1nccn1C.
What is the InChIKey of (2S)-1-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]azepane-2-carboxamide?
The InChIKey is DSUHTTHYCITFIA-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H24N4OS/c1-17-9-5-3-4-6-12(17)13(19)15-8-11-20-14-16-7-10-18(14)2/h7,10,12H,3-6,8-9,11H2,1-2H3,(H,15,19)/t12-/m0/s1.
What are the key properties of (2S)-1-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]azepane-2-carboxamide?
(2S)-1-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]azepane-2-carboxamide has a molecular weight of 296.44 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]azepane-2-carboxamide is sourced from PubChem (CID 97138987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).