N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide

C29H31N3O3S2 — CID 16831811

IUPACN-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N(Cc3ccccc3)c3nc4c(C)c(C)ccc4s3)CC2)cc1
InChIInChI=1S/C29H31N3O3S2/c1-20-9-12-25(13-10-20)37(34,35)31-17-15-24(16-18-31)28(33)32(19-23-7-5-4-6-8-23)29-30-27-22(3)21(2)11-14-26(27)36-29/h4-14,24H,15-19H2,1-3H3
InChIKeyPRTVMAQGQCPLOU-UHFFFAOYSA-N
MW533.72 g/mol
LogP5.86
Rot. Bonds6

About N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide

N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 16831811) has the molecular formula C29H31N3O3S2 and a molecular weight of 533.72 g/mol. Its IUPAC name is N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID16831811
Molecular FormulaC29H31N3O3S2
Molecular Weight533.72 g/mol
Exact Mass533.18
IUPAC NameN-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N(Cc3ccccc3)c3nc4c(C)c(C)ccc4s3)CC2)cc1
InChIInChI=1S/C29H31N3O3S2/c1-20-9-12-25(13-10-20)37(34,35)31-17-15-24(16-18-31)28(33)32(19-23-7-5-4-6-8-23)29-30-27-22(3)21(2)11-14-26(27)36-29/h4-14,24H,15-19H2,1-3H3
InChIKeyPRTVMAQGQCPLOU-UHFFFAOYSA-N
XLogP5.86
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.72
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-1-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 16939078
(2R)-N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 27376331
N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16826543
N-benzyl-1-(5-chlorothiophen-2-yl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 16831077
N-benzyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863476
N-(4-methoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 16824120
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16827902
N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863487
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclopentanecarboxamide
CID 43966915
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 44924419
N-benzyl-1-(4-fluorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 16862578
1-(benzenesulfonyl)-N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 16862602

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide (CID 16831811) is N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide is Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(Cc3ccccc3)c3nc4c(C)c(C)ccc4s3)CC2)cc1.
What is the InChIKey of N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is PRTVMAQGQCPLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3S2/c1-20-9-12-25(13-10-20)37(34,35)31-17-15-24(16-18-31)28(33)32(19-23-7-5-4-6-8-23)29-30-27-22(3)21(2)11-14-26(27)36-29/h4-14,24H,15-19H2,1-3H3.
What are the key properties of N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 533.72 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 16831811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).