N-[2-[(2,4-difluorophenyl)carbamoylamino]cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide

C27H30F2N4O3S — CID 46106412

About N-[2-[(2,4-difluorophenyl)carbamoylamino]cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide

N-[2-[(2,4-difluorophenyl)carbamoylamino]cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 46106412) has the molecular formula C27H30F2N4O3S and a molecular weight of 528.63 g/mol. Its IUPAC name is N-[2-[(2,4-difluorophenyl)carbamoylamino]cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(2,4-difluorophenyl)carbamoylamino]cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 46106412
• Molecular Formula: C27H30F2N4O3S
• Molecular Weight: 528.63 g/mol
• Exact Mass: 528.20
• IUPAC Name: N-[2-[(2,4-difluorophenyl)carbamoylamino]cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide
• SMILES: CC(C)c1ccc(OCc2nc(C(=O)NC3CCCCC3NC(=O)Nc3ccc(F)cc3F)cs2)cc1
• InChI: InChI=1S/C27H30F2N4O3S/c1-16(2)17-7-10-19(11-8-17)36-14-25-30-24(15-37-25)26(34)31-22-5-3-4-6-23(22)33-27(35)32-21-12-9-18(28)13-20(21)29/h7-13,15-16,22-23H,3-6,14H2,1-2H3,(H,31,34)(H2,32,33,35)
• InChIKey: XENKGPQLJFWFAA-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 92.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.63
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,4-difluorophenyl)carbamoylamino]cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[2-[(2,4-difluorophenyl)carbamoylamino]cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide (CID 46106412) is N-[2-[(2,4-difluorophenyl)carbamoylamino]cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[2-[(2,4-difluorophenyl)carbamoylamino]cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[2-[(2,4-difluorophenyl)carbamoylamino]cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide is CC(C)c1ccc(OCc2nc(C(=O)NC3CCCCC3NC(=O)Nc3ccc(F)cc3F)cs2)cc1.

What is the InChIKey of N-[2-[(2,4-difluorophenyl)carbamoylamino]cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide?

The InChIKey is XENKGPQLJFWFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N4O3S/c1-16(2)17-7-10-19(11-8-17)36-14-25-30-24(15-37-25)26(34)31-22-5-3-4-6-23(22)33-27(35)32-21-12-9-18(28)13-20(21)29/h7-13,15-16,22-23H,3-6,14H2,1-2H3,(H,31,34)(H2,32,33,35).

What are the key properties of N-[2-[(2,4-difluorophenyl)carbamoylamino]cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide?

N-[2-[(2,4-difluorophenyl)carbamoylamino]cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 528.63 g/mol, XLogP of 5.99, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2,4-difluorophenyl)carbamoylamino]cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46106412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).