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

C24H27ClN4O4S2 — CID 43981699

IUPAC[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]methanone
SMILESCC1CN(S(=O)(=O)c2ccc(C(=O)N3CCN(c4nc5ccc(Cl)cc5s4)CC3)cc2)CC(C)O1
InChIInChI=1S/C24H27ClN4O4S2/c1-16-14-29(15-17(2)33-16)35(31,32)20-6-3-18(4-7-20)23(30)27-9-11-28(12-10-27)24-26-21-8-5-19(25)13-22(21)34-24/h3-8,13,16-17H,9-12,14-15H2,1-2H3
InChIKeyHVHSGZYFKMIWQS-UHFFFAOYSA-N
MW535.09 g/mol
LogP3.71
Rot. Bonds4

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

[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]methanone (PubChem CID 43981699) has the molecular formula C24H27ClN4O4S2 and a molecular weight of 535.09 g/mol. Its IUPAC name is [4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]methanone.

Molecular Properties

Compound Name[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]methanone
PubChem CID43981699
Molecular FormulaC24H27ClN4O4S2
Molecular Weight535.09 g/mol
Exact Mass534.12
IUPAC Name[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]methanone
SMILESCC1CN(S(=O)(=O)c2ccc(C(=O)N3CCN(c4nc5ccc(Cl)cc5s4)CC3)cc2)CC(C)O1
InChIInChI=1S/C24H27ClN4O4S2/c1-16-14-29(15-17(2)33-16)35(31,32)20-6-3-18(4-7-20)23(30)27-9-11-28(12-10-27)24-26-21-8-5-19(25)13-22(21)34-24/h3-8,13,16-17H,9-12,14-15H2,1-2H3
InChIKeyHVHSGZYFKMIWQS-UHFFFAOYSA-N
XLogP3.71
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.09
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]methanone
CID 16874763
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 41115268
4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 41115270
[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43981824
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7539068
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16830075
[4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone
CID 41115263
[2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 43981596
[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(4-methylphenyl)methanone
CID 2747131
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 7539079
[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43981778
N-butyl-4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide
CID 41115349

Frequently Asked Questions

What is the IUPAC name of [4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]methanone?
The IUPAC name of [4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]methanone (CID 43981699) is [4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]methanone.
What is the SMILES notation for [4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]methanone?
The canonical SMILES for [4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]methanone is CC1CN(S(=O)(=O)c2ccc(C(=O)N3CCN(c4nc5ccc(Cl)cc5s4)CC3)cc2)CC(C)O1.
What is the InChIKey of [4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]methanone?
The InChIKey is HVHSGZYFKMIWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O4S2/c1-16-14-29(15-17(2)33-16)35(31,32)20-6-3-18(4-7-20)23(30)27-9-11-28(12-10-27)24-26-21-8-5-19(25)13-22(21)34-24/h3-8,13,16-17H,9-12,14-15H2,1-2H3.
What are the key properties of [4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]methanone?
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]methanone has a molecular weight of 535.09 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]methanone is sourced from PubChem (CID 43981699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).