[4-(azepan-1-ylsulfonyl)phenyl]-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

C24H28N4O3S2 — CID 23741645

IUPAC[4-(azepan-1-ylsulfonyl)phenyl]-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C24H28N4O3S2/c29-23(19-9-11-20(12-10-19)33(30,31)28-13-5-1-2-6-14-28)26-15-17-27(18-16-26)24-25-21-7-3-4-8-22(21)32-24/h3-4,7-12H,1-2,5-6,13-18H2
InChIKeyZXXOVTOAKJLKTE-UHFFFAOYSA-N
MW484.65 g/mol
LogP3.82
Rot. Bonds4

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

[4-(azepan-1-ylsulfonyl)phenyl]-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 23741645) has the molecular formula C24H28N4O3S2 and a molecular weight of 484.65 g/mol. Its IUPAC name is [4-(azepan-1-ylsulfonyl)phenyl]-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(azepan-1-ylsulfonyl)phenyl]-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
PubChem CID23741645
Molecular FormulaC24H28N4O3S2
Molecular Weight484.65 g/mol
Exact Mass484.16
IUPAC Name[4-(azepan-1-ylsulfonyl)phenyl]-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C24H28N4O3S2/c29-23(19-9-11-20(12-10-19)33(30,31)28-13-5-1-2-6-14-28)26-15-17-27(18-16-26)24-25-21-7-3-4-8-22(21)32-24/h3-4,7-12H,1-2,5-6,13-18H2
InChIKeyZXXOVTOAKJLKTE-UHFFFAOYSA-N
XLogP3.82
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.65
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

[4-(azepan-1-ylsulfonyl)phenyl]-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16830075
[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 43981732
[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 26843268
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43981770
[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 26843236
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 121082961
4-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-cyclopentyl-N-methylbenzenesulfonamide
CID 43947336
N-[4-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-chlorobenzenesulfonamide
CID 44898462
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41116409
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43982050
N-[4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 1455381
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 41115268

Frequently Asked Questions

What is the IUPAC name of [4-(azepan-1-ylsulfonyl)phenyl]-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of [4-(azepan-1-ylsulfonyl)phenyl]-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (CID 23741645) is [4-(azepan-1-ylsulfonyl)phenyl]-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(azepan-1-ylsulfonyl)phenyl]-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(azepan-1-ylsulfonyl)phenyl]-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is O=C(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of [4-(azepan-1-ylsulfonyl)phenyl]-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is ZXXOVTOAKJLKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S2/c29-23(19-9-11-20(12-10-19)33(30,31)28-13-5-1-2-6-14-28)26-15-17-27(18-16-26)24-25-21-7-3-4-8-22(21)32-24/h3-4,7-12H,1-2,5-6,13-18H2.
What are the key properties of [4-(azepan-1-ylsulfonyl)phenyl]-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 484.65 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azepan-1-ylsulfonyl)phenyl]-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 23741645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).