[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

C25H29ClN4O3S2 — CID 16861832

IUPAC[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCc1ccc2sc(N3CCN(C(=O)C4CCCN(S(=O)(=O)c5ccc(Cl)cc5)C4)CC3)nc2c1C
InChIInChI=1S/C25H29ClN4O3S2/c1-17-5-10-22-23(18(17)2)27-25(34-22)29-14-12-28(13-15-29)24(31)19-4-3-11-30(16-19)35(32,33)21-8-6-20(26)7-9-21/h5-10,19H,3-4,11-16H2,1-2H3
InChIKeyPAEQMLHAPIRXHH-UHFFFAOYSA-N
MW533.12 g/mol
LogP4.32
Rot. Bonds4

About [1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 16861832) has the molecular formula C25H29ClN4O3S2 and a molecular weight of 533.12 g/mol. Its IUPAC name is [1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
PubChem CID16861832
Molecular FormulaC25H29ClN4O3S2
Molecular Weight533.12 g/mol
Exact Mass532.14
IUPAC Name[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCc1ccc2sc(N3CCN(C(=O)C4CCCN(S(=O)(=O)c5ccc(Cl)cc5)C4)CC3)nc2c1C
InChIInChI=1S/C25H29ClN4O3S2/c1-17-5-10-22-23(18(17)2)27-25(34-22)29-14-12-28(13-15-29)24(31)19-4-3-11-30(16-19)35(32,33)21-8-6-20(26)7-9-21/h5-10,19H,3-4,11-16H2,1-2H3
InChIKeyPAEQMLHAPIRXHH-UHFFFAOYSA-N
XLogP4.32
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 ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16861814
[1-(benzenesulfonyl)piperidin-3-yl]-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16829054
azepan-1-yl-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]methanone
CID 1090468
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 2210340
[1-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 166606166
[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methanone
CID 16861826
[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16924143
ethyl 4-[(3R)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate
CID 98670288
[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 27151971
[4-(benzenesulfonyl)piperazin-1-yl]-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]methanone
CID 100675172
[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-3-yl)methanone
CID 16826198
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanone
CID 16923932

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of [1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (CID 16861832) is [1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is Cc1ccc2sc(N3CCN(C(=O)C4CCCN(S(=O)(=O)c5ccc(Cl)cc5)C4)CC3)nc2c1C.
What is the InChIKey of [1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is PAEQMLHAPIRXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O3S2/c1-17-5-10-22-23(18(17)2)27-25(34-22)29-14-12-28(13-15-29)24(31)19-4-3-11-30(16-19)35(32,33)21-8-6-20(26)7-9-21/h5-10,19H,3-4,11-16H2,1-2H3.
What are the key properties of [1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 533.12 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 16861832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).