[2-(1-methylpyrrol-2-yl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone

C19H24N2OS — CID 112810410

IUPAC[2-(1-methylpyrrol-2-yl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone
SMILESCSc1ccccc1C(=O)N1CCCCCC1c1cccn1C
InChIInChI=1S/C19H24N2OS/c1-20-13-8-11-16(20)17-10-4-3-7-14-21(17)19(22)15-9-5-6-12-18(15)23-2/h5-6,8-9,11-13,17H,3-4,7,10,14H2,1-2H3
InChIKeyWKLMZPGXCCSPMI-UHFFFAOYSA-N
MW328.48 g/mol
LogP4.50
Rot. Bonds3

About [2-(1-methylpyrrol-2-yl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone

[2-(1-methylpyrrol-2-yl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone (PubChem CID 112810410) has the molecular formula C19H24N2OS and a molecular weight of 328.48 g/mol. Its IUPAC name is [2-(1-methylpyrrol-2-yl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[2-(1-methylpyrrol-2-yl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone
PubChem CID112810410
Molecular FormulaC19H24N2OS
Molecular Weight328.48 g/mol
Exact Mass328.16
IUPAC Name[2-(1-methylpyrrol-2-yl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone
SMILESCSc1ccccc1C(=O)N1CCCCCC1c1cccn1C
InChIInChI=1S/C19H24N2OS/c1-20-13-8-11-16(20)17-10-4-3-7-14-21(17)19(22)15-9-5-6-12-18(15)23-2/h5-6,8-9,11-13,17H,3-4,7,10,14H2,1-2H3
InChIKeyWKLMZPGXCCSPMI-UHFFFAOYSA-N
XLogP4.50
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cyclopropyl-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 94819352
(5-chloro-2-fluorophenyl)-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 51726529
[2-(chloromethyl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone
CID 116639289
[2-(2-chloroethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 79205658
[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-(3-methylthiophen-2-yl)methanone
CID 51727015
(3-hydroxy-2-pyridinyl)-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 99697978
(2S)-2-amino-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-4-methylsulfanylbutan-1-one
CID 61162936
(5-cyclopropyl-1,2-oxazol-3-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 24685159
[2-(1-methylpyrrol-2-yl)azepan-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 24685164
(5-methyl-2-phenyltriazol-4-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 42922929
(2,6-dimethylquinolin-3-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 24685120
(5S)-5-[(2S)-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]pyrrolidin-2-one
CID 95134113

Frequently Asked Questions

What is the IUPAC name of [2-(1-methylpyrrol-2-yl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone?
The IUPAC name of [2-(1-methylpyrrol-2-yl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone (CID 112810410) is [2-(1-methylpyrrol-2-yl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone.
What is the SMILES notation for [2-(1-methylpyrrol-2-yl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone?
The canonical SMILES for [2-(1-methylpyrrol-2-yl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone is CSc1ccccc1C(=O)N1CCCCCC1c1cccn1C.
What is the InChIKey of [2-(1-methylpyrrol-2-yl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone?
The InChIKey is WKLMZPGXCCSPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2OS/c1-20-13-8-11-16(20)17-10-4-3-7-14-21(17)19(22)15-9-5-6-12-18(15)23-2/h5-6,8-9,11-13,17H,3-4,7,10,14H2,1-2H3.
What are the key properties of [2-(1-methylpyrrol-2-yl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone?
[2-(1-methylpyrrol-2-yl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone has a molecular weight of 328.48 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methylpyrrol-2-yl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone is sourced from PubChem (CID 112810410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).