N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylcarbamoylamino)-1,3-benzothiazole-6-carboxamide

C29H21F3N6O3S — CID 25153943

IUPACN-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylcarbamoylamino)-1,3-benzothiazole-6-carboxamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1ccc2nc(NC(=O)Nc3cccnc3)sc2c1
InChIInChI=1S/C29H21F3N6O3S/c1-16-7-9-20(34-25(39)17-4-2-5-19(12-17)29(30,31)32)14-23(16)36-26(40)18-8-10-22-24(13-18)42-28(37-22)38-27(41)35-21-6-3-11-33-15-21/h2-15H,1H3,(H,34,39)(H,36,40)(H2,35,37,38,41)
InChIKeySWUBCPMWAFTQSC-UHFFFAOYSA-N
MW590.59 g/mol
LogP7.17
Rot. Bonds6

About N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylcarbamoylamino)-1,3-benzothiazole-6-carboxamide

N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylcarbamoylamino)-1,3-benzothiazole-6-carboxamide (PubChem CID 25153943) has the molecular formula C29H21F3N6O3S and a molecular weight of 590.59 g/mol. Its IUPAC name is N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylcarbamoylamino)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylcarbamoylamino)-1,3-benzothiazole-6-carboxamide
PubChem CID25153943
Molecular FormulaC29H21F3N6O3S
Molecular Weight590.59 g/mol
Exact Mass590.13
IUPAC NameN-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylcarbamoylamino)-1,3-benzothiazole-6-carboxamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1ccc2nc(NC(=O)Nc3cccnc3)sc2c1
InChIInChI=1S/C29H21F3N6O3S/c1-16-7-9-20(34-25(39)17-4-2-5-19(12-17)29(30,31)32)14-23(16)36-26(40)18-8-10-22-24(13-18)42-28(37-22)38-27(41)35-21-6-3-11-33-15-21/h2-15H,1H3,(H,34,39)(H,36,40)(H2,35,37,38,41)
InChIKeySWUBCPMWAFTQSC-UHFFFAOYSA-N
XLogP7.17
TPSA125.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.59
LogP ≤ 57.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylcarbamoylamino)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylcarbamoylamino)-1,3-benzothiazole-6-carboxamide (CID 25153943) is N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylcarbamoylamino)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylcarbamoylamino)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylcarbamoylamino)-1,3-benzothiazole-6-carboxamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1ccc2nc(NC(=O)Nc3cccnc3)sc2c1.
What is the InChIKey of N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylcarbamoylamino)-1,3-benzothiazole-6-carboxamide?
The InChIKey is SWUBCPMWAFTQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N6O3S/c1-16-7-9-20(34-25(39)17-4-2-5-19(12-17)29(30,31)32)14-23(16)36-26(40)18-8-10-22-24(13-18)42-28(37-22)38-27(41)35-21-6-3-11-33-15-21/h2-15H,1H3,(H,34,39)(H,36,40)(H2,35,37,38,41).
What are the key properties of N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylcarbamoylamino)-1,3-benzothiazole-6-carboxamide?
N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylcarbamoylamino)-1,3-benzothiazole-6-carboxamide has a molecular weight of 590.59 g/mol, XLogP of 7.17, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylcarbamoylamino)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 25153943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).