N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide

C27H27N3O3S2 — CID 23795595

IUPACN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)c4ccc(S(=O)(=O)N5CCCCC5C)cc4)cc3)sc2c1
InChIInChI=1S/C27H27N3O3S2/c1-18-6-15-24-25(17-18)34-27(29-24)21-7-11-22(12-8-21)28-26(31)20-9-13-23(14-10-20)35(32,33)30-16-4-3-5-19(30)2/h6-15,17,19H,3-5,16H2,1-2H3,(H,28,31)
InChIKeyLRWIDCWNUDBISQ-UHFFFAOYSA-N
MW505.67 g/mol
LogP6.09
Rot. Bonds5

About N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide

N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 23795595) has the molecular formula C27H27N3O3S2 and a molecular weight of 505.67 g/mol. Its IUPAC name is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
PubChem CID23795595
Molecular FormulaC27H27N3O3S2
Molecular Weight505.67 g/mol
Exact Mass505.15
IUPAC NameN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)c4ccc(S(=O)(=O)N5CCCCC5C)cc4)cc3)sc2c1
InChIInChI=1S/C27H27N3O3S2/c1-18-6-15-24-25(17-18)34-27(29-24)21-7-11-22(12-8-21)28-26(31)20-9-13-23(14-10-20)35(32,33)30-16-4-3-5-19(30)2/h6-15,17,19H,3-5,16H2,1-2H3,(H,28,31)
InChIKeyLRWIDCWNUDBISQ-UHFFFAOYSA-N
XLogP6.09
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.67
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 58341983
4-fluoro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 1126404
N-(4-chlorophenyl)-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 8762440
4-(tert-butylsulfonylamino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 20630338
N-(1,3-benzothiazol-2-yl)-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 40616224
4-(2-methylpiperidin-1-yl)sulfonyl-N-naphthalen-2-ylbenzamide
CID 3267062
1-(4-fluorophenyl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-3-carboxamide
CID 16861454
1-(benzenesulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-3-carboxamide
CID 16828872
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 22197212
N-(3-acetylphenyl)-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 9095769
N-(3-chloro-4-fluorophenyl)-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 9096526
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 43937170

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide (CID 23795595) is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide is Cc1ccc2nc(-c3ccc(NC(=O)c4ccc(S(=O)(=O)N5CCCCC5C)cc4)cc3)sc2c1.
What is the InChIKey of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is LRWIDCWNUDBISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S2/c1-18-6-15-24-25(17-18)34-27(29-24)21-7-11-22(12-8-21)28-26(31)20-9-13-23(14-10-20)35(32,33)30-16-4-3-5-19(30)2/h6-15,17,19H,3-5,16H2,1-2H3,(H,28,31).
What are the key properties of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 505.67 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 23795595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).