[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone

C21H22ClN3O4S — CID 41116948

IUPAC[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
SMILESCOc1cc(OC)cc(C(=O)N2CCN(c3nc4c(OC)c(Cl)ccc4s3)CC2)c1
InChIInChI=1S/C21H22ClN3O4S/c1-27-14-10-13(11-15(12-14)28-2)20(26)24-6-8-25(9-7-24)21-23-18-17(30-21)5-4-16(22)19(18)29-3/h4-5,10-12H,6-9H2,1-3H3
InChIKeyVLAQQLDSHHKPJJ-UHFFFAOYSA-N
MW447.94 g/mol
LogP3.94
Rot. Bonds5

About [4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone

[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone (PubChem CID 41116948) has the molecular formula C21H22ClN3O4S and a molecular weight of 447.94 g/mol. Its IUPAC name is [4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
PubChem CID41116948
Molecular FormulaC21H22ClN3O4S
Molecular Weight447.94 g/mol
Exact Mass447.10
IUPAC Name[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
SMILESCOc1cc(OC)cc(C(=O)N2CCN(c3nc4c(OC)c(Cl)ccc4s3)CC2)c1
InChIInChI=1S/C21H22ClN3O4S/c1-27-14-10-13(11-15(12-14)28-2)20(26)24-6-8-25(9-7-24)21-23-18-17(30-21)5-4-16(22)19(18)29-3/h4-5,10-12H,6-9H2,1-3H3
InChIKeyVLAQQLDSHHKPJJ-UHFFFAOYSA-N
XLogP3.94
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 41116878
4-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 43982092
(3,5-dimethoxyphenyl)-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538973
[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7539499
1-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylethanone
CID 7540493
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 41116809
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 26843309
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 8719243
[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 41115812
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 7577746
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7539068
[4-(3,5-dichlorophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 113080341

Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone?
The IUPAC name of [4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone (CID 41116948) is [4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone.
What is the SMILES notation for [4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone?
The canonical SMILES for [4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone is COc1cc(OC)cc(C(=O)N2CCN(c3nc4c(OC)c(Cl)ccc4s3)CC2)c1.
What is the InChIKey of [4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone?
The InChIKey is VLAQQLDSHHKPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4S/c1-27-14-10-13(11-15(12-14)28-2)20(26)24-6-8-25(9-7-24)21-23-18-17(30-21)5-4-16(22)19(18)29-3/h4-5,10-12H,6-9H2,1-3H3.
What are the key properties of [4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone?
[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone has a molecular weight of 447.94 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone is sourced from PubChem (CID 41116948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).