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

C21H24ClFN6OS — CID 11510966

IUPAC1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(2-piperidin-1-ylethyl)urea
SMILESCN(c1ccc2nc(NC(=O)NCCN3CCCCC3)sc2n1)c1ccc(Cl)cc1F
InChIInChI=1S/C21H24ClFN6OS/c1-28(17-7-5-14(22)13-15(17)23)18-8-6-16-19(26-18)31-21(25-16)27-20(30)24-9-12-29-10-3-2-4-11-29/h5-8,13H,2-4,9-12H2,1H3,(H2,24,25,27,30)
InChIKeyNWZURUVLZZDSJF-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-piperidin-1-ylethyl)urea

1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(2-piperidin-1-ylethyl)urea (PubChem CID 11510966) 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-piperidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(2-piperidin-1-ylethyl)urea
PubChem CID11510966
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-piperidin-1-ylethyl)urea
SMILESCN(c1ccc2nc(NC(=O)NCCN3CCCCC3)sc2n1)c1ccc(Cl)cc1F
InChIInChI=1S/C21H24ClFN6OS/c1-28(17-7-5-14(22)13-15(17)23)18-8-6-16-19(26-18)31-21(25-16)27-20(30)24-9-12-29-10-3-2-4-11-29/h5-8,13H,2-4,9-12H2,1H3,(H2,24,25,27,30)
InChIKeyNWZURUVLZZDSJF-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

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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-(2-piperidin-1-ylethyl)urea?
The IUPAC name of 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) is 1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(2-piperidin-1-ylethyl)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-piperidin-1-ylethyl)urea?
The canonical SMILES for 1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(2-piperidin-1-ylethyl)urea is CN(c1ccc2nc(NC(=O)NCCN3CCCCC3)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-piperidin-1-ylethyl)urea?
The InChIKey is NWZURUVLZZDSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN6OS/c1-28(17-7-5-14(22)13-15(17)23)18-8-6-16-19(26-18)31-21(25-16)27-20(30)24-9-12-29-10-3-2-4-11-29/h5-8,13H,2-4,9-12H2,1H3,(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-piperidin-1-ylethyl)urea?
1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(2-piperidin-1-ylethyl)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-piperidin-1-ylethyl)urea is sourced from PubChem (CID 11510966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).