[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone

C20H20ClN3O3S — CID 7539074

IUPAC[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(c3nc4ccc(Cl)cc4s3)CC2)cc1OC
InChIInChI=1S/C20H20ClN3O3S/c1-26-16-6-3-13(11-17(16)27-2)19(25)23-7-9-24(10-8-23)20-22-15-5-4-14(21)12-18(15)28-20/h3-6,11-12H,7-10H2,1-2H3
InChIKeyLGDDTTVIZBRWJU-UHFFFAOYSA-N
MW417.92 g/mol
LogP3.93
Rot. Bonds4

About [4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone

[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone (PubChem CID 7539074) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is [4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
PubChem CID7539074
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC Name[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(c3nc4ccc(Cl)cc4s3)CC2)cc1OC
InChIInChI=1S/C20H20ClN3O3S/c1-26-16-6-3-13(11-17(16)27-2)19(25)23-7-9-24(10-8-23)20-22-15-5-4-14(21)12-18(15)28-20/h3-6,11-12H,7-10H2,1-2H3
InChIKeyLGDDTTVIZBRWJU-UHFFFAOYSA-N
XLogP3.93
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3,4-dimethoxyphenyl)-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538977
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7539068
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 7539079
[4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone
CID 41115263
[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(4-methylphenyl)methanone
CID 2747131
(3,4-dimethoxyphenyl)-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539236
4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 41115270
[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7539121
(3,5-dimethoxyphenyl)-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538973
[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 33000048
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 108743134
(3-chlorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25320248

Frequently Asked Questions

What is the IUPAC name of [4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The IUPAC name of [4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone (CID 7539074) is [4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The canonical SMILES for [4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)N2CCN(c3nc4ccc(Cl)cc4s3)CC2)cc1OC.
What is the InChIKey of [4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The InChIKey is LGDDTTVIZBRWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c1-26-16-6-3-13(11-17(16)27-2)19(25)23-7-9-24(10-8-23)20-22-15-5-4-14(21)12-18(15)28-20/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of [4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone?
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone has a molecular weight of 417.92 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 7539074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).