1,3-benzothiazol-6-yl-[3-(4-chlorophenyl)azepan-1-yl]methanone

C20H19ClN2OS — CID 121146423

IUPAC1,3-benzothiazol-6-yl-[3-(4-chlorophenyl)azepan-1-yl]methanone
SMILESO=C(c1ccc2ncsc2c1)N1CCCCC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C20H19ClN2OS/c21-17-7-4-14(5-8-17)16-3-1-2-10-23(12-16)20(24)15-6-9-18-19(11-15)25-13-22-18/h4-9,11,13,16H,1-3,10,12H2
InChIKeyOALFNDJOPNXDQE-UHFFFAOYSA-N
MW370.91 g/mol
LogP5.36
Rot. Bonds2

About 1,3-benzothiazol-6-yl-[3-(4-chlorophenyl)azepan-1-yl]methanone

1,3-benzothiazol-6-yl-[3-(4-chlorophenyl)azepan-1-yl]methanone (PubChem CID 121146423) has the molecular formula C20H19ClN2OS and a molecular weight of 370.91 g/mol. Its IUPAC name is 1,3-benzothiazol-6-yl-[3-(4-chlorophenyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-6-yl-[3-(4-chlorophenyl)azepan-1-yl]methanone
PubChem CID121146423
Molecular FormulaC20H19ClN2OS
Molecular Weight370.91 g/mol
Exact Mass370.09
IUPAC Name1,3-benzothiazol-6-yl-[3-(4-chlorophenyl)azepan-1-yl]methanone
SMILESO=C(c1ccc2ncsc2c1)N1CCCCC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C20H19ClN2OS/c21-17-7-4-14(5-8-17)16-3-1-2-10-23(12-16)20(24)15-6-9-18-19(11-15)25-13-22-18/h4-9,11,13,16H,1-3,10,12H2
InChIKeyOALFNDJOPNXDQE-UHFFFAOYSA-N
XLogP5.36
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.91
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-(1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylic acid
CID 81118458
(3-bromophenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone
CID 121146495
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl(1,3-benzothiazol-6-yl)methanone
CID 121184075
4-[3-(4-chlorophenyl)azepane-1-carbonyl]-1H-pyridin-2-one
CID 121146702
[3-(4-chlorophenyl)azepan-1-yl]-(3,5-dimethylphenyl)methanone
CID 121146472
[3-(4-chlorophenyl)azepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 121146514
3-[1-(1,3-benzothiazole-6-carbonyl)piperidin-3-yl]propanamide
CID 126766405
[3-(4-chlorophenyl)piperidin-1-yl]-(2-cyclopropyl-1,3-benzoxazol-6-yl)methanone
CID 45204088
1,3-benzothiazol-6-yl-[3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 72847990
[3-(4-chlorophenyl)azepan-1-yl]-[3-(trifluoromethoxy)phenyl]methanone
CID 121146689
1,3-benzothiazol-6-yl-[4-(methylamino)piperidin-1-yl]methanone
CID 119562736
methyl 1-(1,3-benzothiazole-6-carbonyl)piperidine-4-carboxylate
CID 43404805

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-6-yl-[3-(4-chlorophenyl)azepan-1-yl]methanone?
The IUPAC name of 1,3-benzothiazol-6-yl-[3-(4-chlorophenyl)azepan-1-yl]methanone (CID 121146423) is 1,3-benzothiazol-6-yl-[3-(4-chlorophenyl)azepan-1-yl]methanone.
What is the SMILES notation for 1,3-benzothiazol-6-yl-[3-(4-chlorophenyl)azepan-1-yl]methanone?
The canonical SMILES for 1,3-benzothiazol-6-yl-[3-(4-chlorophenyl)azepan-1-yl]methanone is O=C(c1ccc2ncsc2c1)N1CCCCC(c2ccc(Cl)cc2)C1.
What is the InChIKey of 1,3-benzothiazol-6-yl-[3-(4-chlorophenyl)azepan-1-yl]methanone?
The InChIKey is OALFNDJOPNXDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2OS/c21-17-7-4-14(5-8-17)16-3-1-2-10-23(12-16)20(24)15-6-9-18-19(11-15)25-13-22-18/h4-9,11,13,16H,1-3,10,12H2.
What are the key properties of 1,3-benzothiazol-6-yl-[3-(4-chlorophenyl)azepan-1-yl]methanone?
1,3-benzothiazol-6-yl-[3-(4-chlorophenyl)azepan-1-yl]methanone has a molecular weight of 370.91 g/mol, XLogP of 5.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-6-yl-[3-(4-chlorophenyl)azepan-1-yl]methanone is sourced from PubChem (CID 121146423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).