1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea

C21H24ClFN6OS — CID 11648338

IUPAC1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea
SMILESCN(c1ccc2nc(NC(=O)NCCC3CCCN3C)sc2n1)c1ccc(Cl)cc1F
InChIInChI=1S/C21H24ClFN6OS/c1-28-11-3-4-14(28)9-10-24-20(30)27-21-25-16-6-8-18(26-19(16)31-21)29(2)17-7-5-13(22)12-15(17)23/h5-8,12,14H,3-4,9-11H2,1-2H3,(H2,24,25,27,30)
InChIKeyRMKJCPGTLYHWHR-UHFFFAOYSA-N
MW462.98 g/mol
LogP4.86
Rot. Bonds6

About 1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea

1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea (PubChem CID 11648338) has the molecular formula C21H24ClFN6OS and a molecular weight of 462.98 g/mol. Its IUPAC name is 1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea
PubChem CID11648338
Molecular FormulaC21H24ClFN6OS
Molecular Weight462.98 g/mol
Exact Mass462.14
IUPAC Name1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea
SMILESCN(c1ccc2nc(NC(=O)NCCC3CCCN3C)sc2n1)c1ccc(Cl)cc1F
InChIInChI=1S/C21H24ClFN6OS/c1-28-11-3-4-14(28)9-10-24-20(30)27-21-25-16-6-8-18(26-19(16)31-21)29(2)17-7-5-13(22)12-15(17)23/h5-8,12,14H,3-4,9-11H2,1-2H3,(H2,24,25,27,30)
InChIKeyRMKJCPGTLYHWHR-UHFFFAOYSA-N
XLogP4.86
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.98
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea with MolForge

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Related Compounds

N-(tert-butyl)-4-(6-chlorobenzo[d]thiazol-2-yl)piperazine-1-carboxamide
CID 2746600
(2R)-4-(3-chloro-2-pyridinyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide
CID 10409032
N1-isopropyl-4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepane-1-carboxamide
CID 2747143
N-(4-chlorophenyl)-7-pyrrolidin-1-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-amine
CID 76320863
(S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-(7-((trifluoromethyl)thio)thiazolo[5,4-b]pyridin-5-yl)imidazolidine-4-carboxamide
CID 168966826
(S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-(7-(trifluoromethyl)thiazolo[5,4-b]pyridin-2-yl)imidazolidine-4-carboxamide
CID 168966828
[(4S)-3-(7-cyclopropyl (1,3-thiazolo[4,5-e]pyridin-5-yl))-2-oxoimidazolidin-4-yl]-N-(3-chloro-2,4-difluorophenyl)-N-methylformamide
CID 168966874
(S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-(7-(methylthio)thiazolo[5,4-b]pyridin-5-yl)-2-oxoimidazolidine-4-carboxamide
CID 168966893
N-(2-chlorophenyl)-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepane-1-carboxamide
CID 53010844
N-(2-chlorophenyl)-4-(6-fluorobenzo[d]thiazol-2-yl)piperazine-1-carboxamide
CID 45549483
N-[5-(4-chloro-2-fluoroanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]but-3-enamide
CID 11501429
1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(2-piperidin-1-ylethyl)urea
CID 11510966

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea?
The IUPAC name of 1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea (CID 11648338) is 1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea.
What is the SMILES notation for 1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea?
The canonical SMILES for 1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea is CN(c1ccc2nc(NC(=O)NCCC3CCCN3C)sc2n1)c1ccc(Cl)cc1F.
What is the InChIKey of 1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea?
The InChIKey is RMKJCPGTLYHWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN6OS/c1-28-11-3-4-14(28)9-10-24-20(30)27-21-25-16-6-8-18(26-19(16)31-21)29(2)17-7-5-13(22)12-15(17)23/h5-8,12,14H,3-4,9-11H2,1-2H3,(H2,24,25,27,30).
What are the key properties of 1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea?
1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea has a molecular weight of 462.98 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea is sourced from PubChem (CID 11648338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).