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

C18H17ClFN5OS — CID 87892606

IUPAC1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(cyclopropylmethyl)urea
SMILESCN(c1ccc2nc(NC(=O)NCC3CC3)sc2n1)c1ccc(Cl)cc1F
InChIInChI=1S/C18H17ClFN5OS/c1-25(14-6-4-11(19)8-12(14)20)15-7-5-13-16(23-15)27-18(22-13)24-17(26)21-9-10-2-3-10/h4-8,10H,2-3,9H2,1H3,(H2,21,22,24,26)
InChIKeyRQJWGUZSEWSABE-UHFFFAOYSA-N
MW405.89 g/mol
LogP4.78
Rot. Bonds5

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

1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(cyclopropylmethyl)urea (PubChem CID 87892606) has the molecular formula C18H17ClFN5OS and a molecular weight of 405.89 g/mol. Its IUPAC name is 1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(cyclopropylmethyl)urea.

Molecular Properties

Compound Name1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(cyclopropylmethyl)urea
PubChem CID87892606
Molecular FormulaC18H17ClFN5OS
Molecular Weight405.89 g/mol
Exact Mass405.08
IUPAC Name1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(cyclopropylmethyl)urea
SMILESCN(c1ccc2nc(NC(=O)NCC3CC3)sc2n1)c1ccc(Cl)cc1F
InChIInChI=1S/C18H17ClFN5OS/c1-25(14-6-4-11(19)8-12(14)20)15-7-5-13-16(23-15)27-18(22-13)24-17(26)21-9-10-2-3-10/h4-8,10H,2-3,9H2,1H3,(H2,21,22,24,26)
InChIKeyRQJWGUZSEWSABE-UHFFFAOYSA-N
XLogP4.78
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-(cyclopropylmethyl)urea?
The IUPAC name of 1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(cyclopropylmethyl)urea (CID 87892606) is 1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(cyclopropylmethyl)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-(cyclopropylmethyl)urea?
The canonical SMILES for 1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(cyclopropylmethyl)urea is CN(c1ccc2nc(NC(=O)NCC3CC3)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-(cyclopropylmethyl)urea?
The InChIKey is RQJWGUZSEWSABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN5OS/c1-25(14-6-4-11(19)8-12(14)20)15-7-5-13-16(23-15)27-18(22-13)24-17(26)21-9-10-2-3-10/h4-8,10H,2-3,9H2,1H3,(H2,21,22,24,26).
What are the key properties of 1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(cyclopropylmethyl)urea?
1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(cyclopropylmethyl)urea has a molecular weight of 405.89 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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-(cyclopropylmethyl)urea is sourced from PubChem (CID 87892606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).