[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone

C23H25ClN4O4S2 — CID 41116812

IUPAC[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
SMILESCc1ccc(Cl)c2sc(N3CCN(C(=O)c4ccc(S(=O)(=O)N5CCOCC5)cc4)CC3)nc12
InChIInChI=1S/C23H25ClN4O4S2/c1-16-2-7-19(24)21-20(16)25-23(33-21)27-10-8-26(9-11-27)22(29)17-3-5-18(6-4-17)34(30,31)28-12-14-32-15-13-28/h2-7H,8-15H2,1H3
InChIKeyZBFMIYDGMVZFGT-UHFFFAOYSA-N
MW521.06 g/mol
LogP3.24
Rot. Bonds4

About [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone

[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone (PubChem CID 41116812) has the molecular formula C23H25ClN4O4S2 and a molecular weight of 521.06 g/mol. Its IUPAC name is [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
PubChem CID41116812
Molecular FormulaC23H25ClN4O4S2
Molecular Weight521.06 g/mol
Exact Mass520.10
IUPAC Name[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
SMILESCc1ccc(Cl)c2sc(N3CCN(C(=O)c4ccc(S(=O)(=O)N5CCOCC5)cc4)CC3)nc12
InChIInChI=1S/C23H25ClN4O4S2/c1-16-2-7-19(24)21-20(16)25-23(33-21)27-10-8-26(9-11-27)22(29)17-3-5-18(6-4-17)34(30,31)28-12-14-32-15-13-28/h2-7H,8-15H2,1H3
InChIKeyZBFMIYDGMVZFGT-UHFFFAOYSA-N
XLogP3.24
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.06
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methanone
CID 43982023
[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 41116470
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]methanone
CID 43982021
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 41115268
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone
CID 25267807
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 41116848
[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethylsulfonylphenyl)methanone
CID 42524635
N-benzyl-4-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-ethylbenzenesulfonamide
CID 43982035
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 43988458
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-quinoxalin-6-ylmethanone
CID 43983326
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 41116809
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dimethylphenyl)methanone
CID 7540355

Frequently Asked Questions

What is the IUPAC name of [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone?
The IUPAC name of [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone (CID 41116812) is [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone.
What is the SMILES notation for [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone?
The canonical SMILES for [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone is Cc1ccc(Cl)c2sc(N3CCN(C(=O)c4ccc(S(=O)(=O)N5CCOCC5)cc4)CC3)nc12.
What is the InChIKey of [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone?
The InChIKey is ZBFMIYDGMVZFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O4S2/c1-16-2-7-19(24)21-20(16)25-23(33-21)27-10-8-26(9-11-27)22(29)17-3-5-18(6-4-17)34(30,31)28-12-14-32-15-13-28/h2-7H,8-15H2,1H3.
What are the key properties of [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone?
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone has a molecular weight of 521.06 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone is sourced from PubChem (CID 41116812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).