(2R)-1-methyl-N-(2-pyridin-2-ylsulfanylethyl)azepane-2-carboxamide

C15H23N3OS — CID 97189055

IUPAC(2R)-1-methyl-N-(2-pyridin-2-ylsulfanylethyl)azepane-2-carboxamide
SMILESCN1CCCCC[C@@H]1C(=O)NCCSc1ccccn1
InChIInChI=1S/C15H23N3OS/c1-18-11-6-2-3-7-13(18)15(19)17-10-12-20-14-8-4-5-9-16-14/h4-5,8-9,13H,2-3,6-7,10-12H2,1H3,(H,17,19)/t13-/m1/s1
InChIKeySROYTZQOTXIMFD-CYBMUJFWSA-N
MW293.44 g/mol
LogP2.16
Rot. Bonds5

About (2R)-1-methyl-N-(2-pyridin-2-ylsulfanylethyl)azepane-2-carboxamide

(2R)-1-methyl-N-(2-pyridin-2-ylsulfanylethyl)azepane-2-carboxamide (PubChem CID 97189055) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is (2R)-1-methyl-N-(2-pyridin-2-ylsulfanylethyl)azepane-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-methyl-N-(2-pyridin-2-ylsulfanylethyl)azepane-2-carboxamide
PubChem CID97189055
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC Name(2R)-1-methyl-N-(2-pyridin-2-ylsulfanylethyl)azepane-2-carboxamide
SMILESCN1CCCCC[C@@H]1C(=O)NCCSc1ccccn1
InChIInChI=1S/C15H23N3OS/c1-18-11-6-2-3-7-13(18)15(19)17-10-12-20-14-8-4-5-9-16-14/h4-5,8-9,13H,2-3,6-7,10-12H2,1H3,(H,17,19)/t13-/m1/s1
InChIKeySROYTZQOTXIMFD-CYBMUJFWSA-N
XLogP2.16
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]azepane-2-carboxamide
CID 97138987
1-methyl-N-(3-phenylsulfanylpropyl)azepane-2-carboxamide
CID 72913227
1-methyl-N-(2-pyrazin-2-ylethyl)azepane-2-carboxamide
CID 72838302
1-methyl-N-[3-(pyridin-3-ylamino)propyl]azepane-2-carboxamide
CID 72889342
(2S)-1-methyl-N-[[2-(4-pyridin-2-ylpiperazin-1-yl)-3-pyridinyl]methyl]azepane-2-carboxamide
CID 25461455
2-pyridin-2-ylsulfanylethylcarbamic acid
CID 22357478
1-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]azepane-2-carboxamide
CID 72864530
1-methyl-N-[4-(pyridin-2-ylamino)cyclohexyl]piperidine-2-carboxamide
CID 154793823
3-[2-[[(2R)-1-methylazepane-2-carbonyl]amino]ethoxy]benzoic acid
CID 124755901
2-[(3S)-3-phenylpiperidin-1-yl]-N-(2-pyridin-2-ylsulfanylethyl)acetamide
CID 97208277
1-(azepan-1-yl)-3-pyridin-2-ylsulfanylpropan-1-one
CID 3284463
N-[(2-chlorophenyl)methyl]-1-methylpiperidine-2-carboxamide
CID 110851383

Frequently Asked Questions

What is the IUPAC name of (2R)-1-methyl-N-(2-pyridin-2-ylsulfanylethyl)azepane-2-carboxamide?
The IUPAC name of (2R)-1-methyl-N-(2-pyridin-2-ylsulfanylethyl)azepane-2-carboxamide (CID 97189055) is (2R)-1-methyl-N-(2-pyridin-2-ylsulfanylethyl)azepane-2-carboxamide.
What is the SMILES notation for (2R)-1-methyl-N-(2-pyridin-2-ylsulfanylethyl)azepane-2-carboxamide?
The canonical SMILES for (2R)-1-methyl-N-(2-pyridin-2-ylsulfanylethyl)azepane-2-carboxamide is CN1CCCCC[C@@H]1C(=O)NCCSc1ccccn1.
What is the InChIKey of (2R)-1-methyl-N-(2-pyridin-2-ylsulfanylethyl)azepane-2-carboxamide?
The InChIKey is SROYTZQOTXIMFD-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H23N3OS/c1-18-11-6-2-3-7-13(18)15(19)17-10-12-20-14-8-4-5-9-16-14/h4-5,8-9,13H,2-3,6-7,10-12H2,1H3,(H,17,19)/t13-/m1/s1.
What are the key properties of (2R)-1-methyl-N-(2-pyridin-2-ylsulfanylethyl)azepane-2-carboxamide?
(2R)-1-methyl-N-(2-pyridin-2-ylsulfanylethyl)azepane-2-carboxamide has a molecular weight of 293.44 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-methyl-N-(2-pyridin-2-ylsulfanylethyl)azepane-2-carboxamide is sourced from PubChem (CID 97189055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).