[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone

C25H29ClN4O3S2 — CID 43988458

IUPAC[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone
SMILESCc1c(Cl)ccc2sc(N3CCN(C(=O)c4ccc(S(=O)(=O)N5CCC(C)CC5)cc4)CC3)nc12
InChIInChI=1S/C25H29ClN4O3S2/c1-17-9-11-30(12-10-17)35(32,33)20-5-3-19(4-6-20)24(31)28-13-15-29(16-14-28)25-27-23-18(2)21(26)7-8-22(23)34-25/h3-8,17H,9-16H2,1-2H3
InChIKeyVKKTXUMLAMAOGS-UHFFFAOYSA-N
MW533.12 g/mol
LogP4.64
Rot. Bonds4

About [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone

[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone (PubChem CID 43988458) has the molecular formula C25H29ClN4O3S2 and a molecular weight of 533.12 g/mol. Its IUPAC name is [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone.

Molecular Properties

Compound Name[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone
PubChem CID43988458
Molecular FormulaC25H29ClN4O3S2
Molecular Weight533.12 g/mol
Exact Mass532.14
IUPAC Name[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone
SMILESCc1c(Cl)ccc2sc(N3CCN(C(=O)c4ccc(S(=O)(=O)N5CCC(C)CC5)cc4)CC3)nc12
InChIInChI=1S/C25H29ClN4O3S2/c1-17-9-11-30(12-10-17)35(32,33)20-5-3-19(4-6-20)24(31)28-13-15-29(16-14-28)25-27-23-18(2)21(26)7-8-22(23)34-25/h3-8,17H,9-16H2,1-2H3
InChIKeyVKKTXUMLAMAOGS-UHFFFAOYSA-N
XLogP4.64
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.12
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 41027453
[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43981778
[4-(4-chlorophenyl)piperazin-1-yl]-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 52724326
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 41116812
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanone
CID 16923932
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 7577746
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfonylphenyl)methanone
CID 41148293
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-chlorophenyl)methanone
CID 7577748
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43982050
[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 16874783
[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 26843268
[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 24542893

Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone?
The IUPAC name of [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone (CID 43988458) is [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone.
What is the SMILES notation for [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone?
The canonical SMILES for [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone is Cc1c(Cl)ccc2sc(N3CCN(C(=O)c4ccc(S(=O)(=O)N5CCC(C)CC5)cc4)CC3)nc12.
What is the InChIKey of [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone?
The InChIKey is VKKTXUMLAMAOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O3S2/c1-17-9-11-30(12-10-17)35(32,33)20-5-3-19(4-6-20)24(31)28-13-15-29(16-14-28)25-27-23-18(2)21(26)7-8-22(23)34-25/h3-8,17H,9-16H2,1-2H3.
What are the key properties of [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone?
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone has a molecular weight of 533.12 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone is sourced from PubChem (CID 43988458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).