1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethanone

C22H25N3O4S2 — CID 110829140

IUPAC1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethanone
SMILESCOc1ccc2nc(NCC(=O)c3cccc(S(=O)(=O)N4CCCCCC4)c3)sc2c1
InChIInChI=1S/C22H25N3O4S2/c1-29-17-9-10-19-21(14-17)30-22(24-19)23-15-20(26)16-7-6-8-18(13-16)31(27,28)25-11-4-2-3-5-12-25/h6-10,13-14H,2-5,11-12,15H2,1H3,(H,23,24)
InChIKeyGFFNYSQHZUKMTG-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.16
Rot. Bonds7

About 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethanone

1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethanone (PubChem CID 110829140) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethanone.

Molecular Properties

Compound Name1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethanone
PubChem CID110829140
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC Name1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethanone
SMILESCOc1ccc2nc(NCC(=O)c3cccc(S(=O)(=O)N4CCCCCC4)c3)sc2c1
InChIInChI=1S/C22H25N3O4S2/c1-29-17-9-10-19-21(14-17)30-22(24-19)23-15-20(26)16-7-6-8-18(13-16)31(27,28)25-11-4-2-3-5-12-25/h6-10,13-14H,2-5,11-12,15H2,1H3,(H,23,24)
InChIKeyGFFNYSQHZUKMTG-UHFFFAOYSA-N
XLogP4.16
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1,3-benzothiazol-2-ylamino)ethanone
CID 110829148
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110829001
3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]acetyl]-N,N-dimethylbenzenesulfonamide
CID 110828864
2-(2,5-dimethoxyanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110824490
ethyl 2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-1,3-benzothiazole-6-carboxylate
CID 110829557
2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829414
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone
CID 110829196
2-[(4-methoxyphenyl)methylamino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110824502
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2361630
2-methylpropyl 4-methyl-2-[[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-1,3-thiazole-5-carboxylate
CID 110828954
2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-morpholin-4-ylsulfonylphenyl)ethanone
CID 110828458
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethanone
CID 110829098

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethanone?
The IUPAC name of 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethanone (CID 110829140) is 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethanone.
What is the SMILES notation for 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethanone?
The canonical SMILES for 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethanone is COc1ccc2nc(NCC(=O)c3cccc(S(=O)(=O)N4CCCCCC4)c3)sc2c1.
What is the InChIKey of 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethanone?
The InChIKey is GFFNYSQHZUKMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S2/c1-29-17-9-10-19-21(14-17)30-22(24-19)23-15-20(26)16-7-6-8-18(13-16)31(27,28)25-11-4-2-3-5-12-25/h6-10,13-14H,2-5,11-12,15H2,1H3,(H,23,24).
What are the key properties of 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethanone?
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethanone has a molecular weight of 459.59 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethanone is sourced from PubChem (CID 110829140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).