[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[2-(thiophen-3-ylmethylsulfanyl)phenyl]methanone

C22H29N3O3S3 — CID 24658604

IUPAC[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[2-(thiophen-3-ylmethylsulfanyl)phenyl]methanone
SMILESO=C(c1ccccc1SCc1ccsc1)N1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C22H29N3O3S3/c26-22(20-7-3-4-8-21(20)30-18-19-9-16-29-17-19)23-12-14-25(15-13-23)31(27,28)24-10-5-1-2-6-11-24/h3-4,7-9,16-17H,1-2,5-6,10-15,18H2
InChIKeyUCOBSTJRQZPKLQ-UHFFFAOYSA-N
MW479.69 g/mol
LogP3.92
Rot. Bonds6

About [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[2-(thiophen-3-ylmethylsulfanyl)phenyl]methanone

[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[2-(thiophen-3-ylmethylsulfanyl)phenyl]methanone (PubChem CID 24658604) has the molecular formula C22H29N3O3S3 and a molecular weight of 479.69 g/mol. Its IUPAC name is [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[2-(thiophen-3-ylmethylsulfanyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[2-(thiophen-3-ylmethylsulfanyl)phenyl]methanone
PubChem CID24658604
Molecular FormulaC22H29N3O3S3
Molecular Weight479.69 g/mol
Exact Mass479.14
IUPAC Name[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[2-(thiophen-3-ylmethylsulfanyl)phenyl]methanone
SMILESO=C(c1ccccc1SCc1ccsc1)N1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C22H29N3O3S3/c26-22(20-7-3-4-8-21(20)30-18-19-9-16-29-17-19)23-12-14-25(15-13-23)31(27,28)24-10-5-1-2-6-11-24/h3-4,7-9,16-17H,1-2,5-6,10-15,18H2
InChIKeyUCOBSTJRQZPKLQ-UHFFFAOYSA-N
XLogP3.92
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.69
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[2-(thiophen-3-ylmethylsulfanyl)phenyl]methanone with MolForge

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Related Compounds

(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone
CID 30832846
N-phenyl-1-[2-(thiophen-3-ylmethylsulfanyl)benzoyl]piperidine-3-carboxamide
CID 43035254
(2-iodophenyl)-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone
CID 38604389
(2-benzylsulfanylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 2997168
[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[2-(difluoromethoxy)phenyl]methanone
CID 34343631
N-[2-(piperidine-1-carbonyl)phenyl]-2-thiophen-3-ylacetamide
CID 17425313
(2-ethylsulfanylphenyl)-(4-thiophen-3-ylpiperidin-1-yl)methanone
CID 71786986
1-(4-fluorobenzoyl)-N-[2-(thiophen-3-ylmethylsulfanyl)phenyl]piperidine-4-carboxamide
CID 24514557
1-(4-fluorophenyl)sulfonyl-N-[2-(thiophen-3-ylmethylsulfanyl)phenyl]piperidine-3-carboxamide
CID 24514591
[4-(2-methylsulfonylethyl)piperazin-1-yl]-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone
CID 56571935
furan-2-yl-(4-piperidin-1-ylsulfonylpiperazin-1-yl)methanone
CID 5298740
(4-cyclopentylpiperazin-1-yl)-[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methanone
CID 134020884

Frequently Asked Questions

What is the IUPAC name of [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[2-(thiophen-3-ylmethylsulfanyl)phenyl]methanone?
The IUPAC name of [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[2-(thiophen-3-ylmethylsulfanyl)phenyl]methanone (CID 24658604) is [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[2-(thiophen-3-ylmethylsulfanyl)phenyl]methanone.
What is the SMILES notation for [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[2-(thiophen-3-ylmethylsulfanyl)phenyl]methanone?
The canonical SMILES for [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[2-(thiophen-3-ylmethylsulfanyl)phenyl]methanone is O=C(c1ccccc1SCc1ccsc1)N1CCN(S(=O)(=O)N2CCCCCC2)CC1.
What is the InChIKey of [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[2-(thiophen-3-ylmethylsulfanyl)phenyl]methanone?
The InChIKey is UCOBSTJRQZPKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S3/c26-22(20-7-3-4-8-21(20)30-18-19-9-16-29-17-19)23-12-14-25(15-13-23)31(27,28)24-10-5-1-2-6-11-24/h3-4,7-9,16-17H,1-2,5-6,10-15,18H2.
What are the key properties of [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[2-(thiophen-3-ylmethylsulfanyl)phenyl]methanone?
[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[2-(thiophen-3-ylmethylsulfanyl)phenyl]methanone has a molecular weight of 479.69 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[2-(thiophen-3-ylmethylsulfanyl)phenyl]methanone is sourced from PubChem (CID 24658604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).