2-(cyclopentylcarbamoylamino)-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,3-benzothiazole-6-carboxamide

C29H26F3N5O3S — CID 70685034

IUPAC2-(cyclopentylcarbamoylamino)-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,3-benzothiazole-6-carboxamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)c1ccc2nc(NC(=O)NC3CCCC3)sc2c1
InChIInChI=1S/C29H26F3N5O3S/c1-16-9-10-17(25(38)33-21-8-4-5-19(15-21)29(30,31)32)13-23(16)35-26(39)18-11-12-22-24(14-18)41-28(36-22)37-27(40)34-20-6-2-3-7-20/h4-5,8-15,20H,2-3,6-7H2,1H3,(H,33,38)(H,35,39)(H2,34,36,37,40)
InChIKeyHTPNLAMPIXWXLU-UHFFFAOYSA-N
MW581.62 g/mol
LogP7.19
Rot. Bonds6

About 2-(cyclopentylcarbamoylamino)-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,3-benzothiazole-6-carboxamide

2-(cyclopentylcarbamoylamino)-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 70685034) has the molecular formula C29H26F3N5O3S and a molecular weight of 581.62 g/mol. Its IUPAC name is 2-(cyclopentylcarbamoylamino)-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-(cyclopentylcarbamoylamino)-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,3-benzothiazole-6-carboxamide
PubChem CID70685034
Molecular FormulaC29H26F3N5O3S
Molecular Weight581.62 g/mol
Exact Mass581.17
IUPAC Name2-(cyclopentylcarbamoylamino)-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,3-benzothiazole-6-carboxamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)c1ccc2nc(NC(=O)NC3CCCC3)sc2c1
InChIInChI=1S/C29H26F3N5O3S/c1-16-9-10-17(25(38)33-21-8-4-5-19(15-21)29(30,31)32)13-23(16)35-26(39)18-11-12-22-24(14-18)41-28(36-22)37-27(40)34-20-6-2-3-7-20/h4-5,8-15,20H,2-3,6-7H2,1H3,(H,33,38)(H,35,39)(H2,34,36,37,40)
InChIKeyHTPNLAMPIXWXLU-UHFFFAOYSA-N
XLogP7.19
TPSA112.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.62
LogP ≤ 57.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-{2-Amino-4-Methyl-3-[2-(Methylamino)-1,3-Benzothiazol-6-Yl]benzoyl}-1-Methyl-2,5-Diphenyl-1,2-Dihydro-3h-Pyrazol-3-One
CID 86583044
2-[(4-Aminobenzoyl)amino]-1,3-benzothiazole-6-carboxamide
CID 712274
2-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 746903
N-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]benzamide
CID 16310978
N-[6-(piperidin-1-ylcarbonyl)-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
CID 1160385
2-(cyclohexanecarboxamido)-N-(2-(naphthalen-2-ylmethylamino)ethyl)benzo[d]thiazole-6-carboxamide
CID 5274768
[6-(2,4,6-Trimethyl-phenylcarbamoyl)-benzothiazol-2-yl]-carbamic acid tert-butyl ester
CID 9953450
2-{3-[2-(1-Methyl-pyrrolidin-2-yl)-ethyl]-ureido}-benzothiazole-6-carboxylic acid (2-chloro-6-methyl-phenyl)-amide
CID 10073515
(2S)-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3-methylbutanoic acid
CID 11698356
2-(3-Cyclopropyl-ureido)-benzothiazole-6-carboxylic acid (2,4,6-trimethyl-phenyl)-amide
CID 22634103
2-(3-Cyclopropyl-ureido)-benzothiazole-6-carboxylic acid (2-chloro-6-methyl-phenyl)-amide
CID 22634116
2-[3-(1,1-Dimethyl-propyl)-ureido]-benzothiazole-6-carboxylic acid (2,6-dimethyl-phenyl)-amide
CID 22634145

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylcarbamoylamino)-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-(cyclopentylcarbamoylamino)-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,3-benzothiazole-6-carboxamide (CID 70685034) is 2-(cyclopentylcarbamoylamino)-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-(cyclopentylcarbamoylamino)-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-(cyclopentylcarbamoylamino)-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,3-benzothiazole-6-carboxamide is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)c1ccc2nc(NC(=O)NC3CCCC3)sc2c1.
What is the InChIKey of 2-(cyclopentylcarbamoylamino)-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is HTPNLAMPIXWXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N5O3S/c1-16-9-10-17(25(38)33-21-8-4-5-19(15-21)29(30,31)32)13-23(16)35-26(39)18-11-12-22-24(14-18)41-28(36-22)37-27(40)34-20-6-2-3-7-20/h4-5,8-15,20H,2-3,6-7H2,1H3,(H,33,38)(H,35,39)(H2,34,36,37,40).
What are the key properties of 2-(cyclopentylcarbamoylamino)-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,3-benzothiazole-6-carboxamide?
2-(cyclopentylcarbamoylamino)-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 581.62 g/mol, XLogP of 7.19, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylcarbamoylamino)-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 70685034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).