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

C21H23ClFN5OS — CID 142681980

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

1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(cyclohexylmethyl)urea (PubChem CID 142681980) has the molecular formula C21H23ClFN5OS and a molecular weight of 447.97 g/mol. Its IUPAC name is 1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(cyclohexylmethyl)urea.

Molecular Properties

• Compound Name: 1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(cyclohexylmethyl)urea
• PubChem CID: 142681980
• Molecular Formula: C21H23ClFN5OS
• Molecular Weight: 447.97 g/mol
• Exact Mass: 447.13
• IUPAC Name: 1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(cyclohexylmethyl)urea
• SMILES: CN(c1ccc2nc(NC(=O)NCC3CCCCC3)sc2n1)c1ccc(Cl)cc1F
• InChI: InChI=1S/C21H23ClFN5OS/c1-28(17-9-7-14(22)11-15(17)23)18-10-8-16-19(26-18)30-21(25-16)27-20(29)24-12-13-5-3-2-4-6-13/h7-11,13H,2-6,12H2,1H3,(H2,24,25,27,29)
• InChIKey: IFOHEEBPXCJIBE-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 70.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.97
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(cyclohexylmethyl)urea?

The IUPAC name of 1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(cyclohexylmethyl)urea (CID 142681980) is 1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(cyclohexylmethyl)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-(cyclohexylmethyl)urea?

The canonical SMILES for 1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(cyclohexylmethyl)urea is CN(c1ccc2nc(NC(=O)NCC3CCCCC3)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-(cyclohexylmethyl)urea?

The InChIKey is IFOHEEBPXCJIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN5OS/c1-28(17-9-7-14(22)11-15(17)23)18-10-8-16-19(26-18)30-21(25-16)27-20(29)24-12-13-5-3-2-4-6-13/h7-11,13H,2-6,12H2,1H3,(H2,24,25,27,29).

What are the key properties of 1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(cyclohexylmethyl)urea?

1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(cyclohexylmethyl)urea has a molecular weight of 447.97 g/mol, XLogP of 5.95, 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-(cyclohexylmethyl)urea is sourced from PubChem (CID 142681980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).