1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone

C21H27N3O3S2 — CID 110829196

IUPAC1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone
SMILESO=C(CNc1nc2c(s1)CCCC2)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C21H27N3O3S2/c25-19(15-22-21-23-18-10-3-4-11-20(18)28-21)16-8-7-9-17(14-16)29(26,27)24-12-5-1-2-6-13-24/h7-9,14H,1-6,10-13,15H2,(H,22,23)
InChIKeyDOJNDSWSMLTVMB-UHFFFAOYSA-N
MW433.60 g/mol
LogP3.88
Rot. Bonds6

About 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone

1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone (PubChem CID 110829196) has the molecular formula C21H27N3O3S2 and a molecular weight of 433.60 g/mol. Its IUPAC name is 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone.

Molecular Properties

Compound Name1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone
PubChem CID110829196
Molecular FormulaC21H27N3O3S2
Molecular Weight433.60 g/mol
Exact Mass433.15
IUPAC Name1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone
SMILESO=C(CNc1nc2c(s1)CCCC2)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C21H27N3O3S2/c25-19(15-22-21-23-18-10-3-4-11-20(18)28-21)16-8-7-9-17(14-16)29(26,27)24-12-5-1-2-6-13-24/h7-9,14H,1-6,10-13,15H2,(H,22,23)
InChIKeyDOJNDSWSMLTVMB-UHFFFAOYSA-N
XLogP3.88
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone with MolForge

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Related Compounds

1-(3-morpholin-4-ylsulfonylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone
CID 110829610
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-piperidin-1-ylsulfonylbenzamide
CID 9438598
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
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethanone
CID 110829140
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethanone
CID 110829098
2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110828958
2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110829061
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone
CID 110829132
2-methylpropyl 4-methyl-2-[[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-1,3-thiazole-5-carboxylate
CID 110828954
2-chloro-5-pyrrolidin-1-ylsulfonyl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
CID 24611843
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(2-bromoanilino)ethanone
CID 110824552

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone?
The IUPAC name of 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone (CID 110829196) is 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone.
What is the SMILES notation for 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone?
The canonical SMILES for 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone is O=C(CNc1nc2c(s1)CCCC2)c1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone?
The InChIKey is DOJNDSWSMLTVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S2/c25-19(15-22-21-23-18-10-3-4-11-20(18)28-21)16-8-7-9-17(14-16)29(26,27)24-12-5-1-2-6-13-24/h7-9,14H,1-6,10-13,15H2,(H,22,23).
What are the key properties of 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone?
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone has a molecular weight of 433.60 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone is sourced from PubChem (CID 110829196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).