1,4-diazepan-1-yl-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone

C17H20N2OS2 — CID 119416113

IUPAC1,4-diazepan-1-yl-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone
SMILESO=C(c1ccccc1SCc1cccs1)N1CCCNCC1
InChIInChI=1S/C17H20N2OS2/c20-17(19-10-4-8-18-9-11-19)15-6-1-2-7-16(15)22-13-14-5-3-12-21-14/h1-3,5-7,12,18H,4,8-11,13H2
InChIKeyBHGMMGKHQXQLPQ-UHFFFAOYSA-N
MW332.49 g/mol
LogP3.48
Rot. Bonds4

About 1,4-diazepan-1-yl-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone

1,4-diazepan-1-yl-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone (PubChem CID 119416113) has the molecular formula C17H20N2OS2 and a molecular weight of 332.49 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone
PubChem CID119416113
Molecular FormulaC17H20N2OS2
Molecular Weight332.49 g/mol
Exact Mass332.10
IUPAC Name1,4-diazepan-1-yl-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone
SMILESO=C(c1ccccc1SCc1cccs1)N1CCCNCC1
InChIInChI=1S/C17H20N2OS2/c20-17(19-10-4-8-18-9-11-19)15-6-1-2-7-16(15)22-13-14-5-3-12-21-14/h1-3,5-7,12,18H,4,8-11,13H2
InChIKeyBHGMMGKHQXQLPQ-UHFFFAOYSA-N
XLogP3.48
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-fluorophenyl)-[4-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]methanone
CID 38388557
(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone
CID 30832846
(3S)-1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperidine-3-carboxylic acid
CID 119113694
[4-(2-methylsulfonylethyl)piperazin-1-yl]-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone
CID 56571935
6-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175438
1-[4-[4-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]phenyl]ethanone
CID 17466011
1,4-diazepan-1-yl-[2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)phenyl]methanone
CID 119417819
(4-pyrazin-2-ylpiperazin-1-yl)-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone
CID 32646532
3-[1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 17439879
N-piperidin-3-yl-2-(thiophen-2-ylmethylsulfanyl)benzamide;hydrochloride
CID 119426390
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone;hydrochloride
CID 120810274
[3-(methylaminomethyl)pyrrolidin-1-yl]-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone
CID 119540166

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone?
The IUPAC name of 1,4-diazepan-1-yl-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone (CID 119416113) is 1,4-diazepan-1-yl-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone?
The canonical SMILES for 1,4-diazepan-1-yl-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone is O=C(c1ccccc1SCc1cccs1)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone?
The InChIKey is BHGMMGKHQXQLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS2/c20-17(19-10-4-8-18-9-11-19)15-6-1-2-7-16(15)22-13-14-5-3-12-21-14/h1-3,5-7,12,18H,4,8-11,13H2.
What are the key properties of 1,4-diazepan-1-yl-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone?
1,4-diazepan-1-yl-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone has a molecular weight of 332.49 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone is sourced from PubChem (CID 119416113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).