N-[5-[N-methyl-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]anilino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide

C25H21F3N6O3S — CID 46209419

IUPACN-[5-[N-methyl-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]anilino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide
SMILESCN(c1cccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1
InChIInChI=1S/C25H21F3N6O3S/c1-34(20-12-11-19-22(32-20)38-24(31-19)33-21(35)14-5-6-14)17-4-2-3-16(13-17)30-23(36)29-15-7-9-18(10-8-15)37-25(26,27)28/h2-4,7-14H,5-6H2,1H3,(H2,29,30,36)(H,31,33,35)
InChIKeyOVVLTBNQNBGBGP-UHFFFAOYSA-N
MW542.54 g/mol
LogP6.35
Rot. Bonds7

About N-[5-[N-methyl-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]anilino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide

N-[5-[N-methyl-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]anilino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide (PubChem CID 46209419) has the molecular formula C25H21F3N6O3S and a molecular weight of 542.54 g/mol. Its IUPAC name is N-[5-[N-methyl-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]anilino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[N-methyl-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]anilino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide
PubChem CID46209419
Molecular FormulaC25H21F3N6O3S
Molecular Weight542.54 g/mol
Exact Mass542.13
IUPAC NameN-[5-[N-methyl-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]anilino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide
SMILESCN(c1cccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1
InChIInChI=1S/C25H21F3N6O3S/c1-34(20-12-11-19-22(32-20)38-24(31-19)33-21(35)14-5-6-14)17-4-2-3-16(13-17)30-23(36)29-15-7-9-18(10-8-15)37-25(26,27)28/h2-4,7-14H,5-6H2,1H3,(H2,29,30,36)(H,31,33,35)
InChIKeyOVVLTBNQNBGBGP-UHFFFAOYSA-N
XLogP6.35
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.54
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[7-amino-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 88865817
N-[3-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide
CID 59507013
N-[5-[4-fluoro-3-[[6-(trifluoromethyl)-3-pyridinyl]carbamoylamino]phenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide
CID 46219902
N-[5-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-methylanilino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]pyridine-3-carboxamide
CID 89065587
(4-nitrophenyl) N-[5-[N-methyl-4-(trifluoromethyl)anilino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]carbamate
CID 142682183
1-[3-(dimethylamino)phenyl]-3-(4-methoxyphenyl)urea
CID 108866355
4-amino-N-[3-(trifluoromethoxy)phenyl]cyclohexane-1-carboxamide
CID 60848453
1-(3-cyanophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 146255052
N-[3-(trifluoromethoxy)phenyl]cyclohexanecarboxamide
CID 52560778
3-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 86655380
N-[5-[4-chloro-N-(2-hydroxyethyl)anilino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide
CID 11668229
1-(6-fluoro-1,3-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
CID 90609789

Frequently Asked Questions

What is the IUPAC name of N-[5-[N-methyl-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]anilino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[N-methyl-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]anilino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide (CID 46209419) is N-[5-[N-methyl-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]anilino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[N-methyl-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]anilino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[N-methyl-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]anilino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide is CN(c1cccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1.
What is the InChIKey of N-[5-[N-methyl-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]anilino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide?
The InChIKey is OVVLTBNQNBGBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N6O3S/c1-34(20-12-11-19-22(32-20)38-24(31-19)33-21(35)14-5-6-14)17-4-2-3-16(13-17)30-23(36)29-15-7-9-18(10-8-15)37-25(26,27)28/h2-4,7-14H,5-6H2,1H3,(H2,29,30,36)(H,31,33,35).
What are the key properties of N-[5-[N-methyl-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]anilino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide?
N-[5-[N-methyl-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]anilino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide has a molecular weight of 542.54 g/mol, XLogP of 6.35, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[N-methyl-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]anilino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 46209419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).