2-[(4-chlorophenoxy)methyl]-N-[(1R,2S)-2-[(3,4-difluorophenyl)carbamoylamino]cyclohexyl]-1,3-thiazole-4-carboxamide

C24H23ClF2N4O3S — CID 93014820

About 2-[(4-chlorophenoxy)methyl]-N-[(1R,2S)-2-[(3,4-difluorophenyl)carbamoylamino]cyclohexyl]-1,3-thiazole-4-carboxamide

2-[(4-chlorophenoxy)methyl]-N-[(1R,2S)-2-[(3,4-difluorophenyl)carbamoylamino]cyclohexyl]-1,3-thiazole-4-carboxamide (PubChem CID 93014820) has the molecular formula C24H23ClF2N4O3S and a molecular weight of 520.99 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-N-[(1R,2S)-2-[(3,4-difluorophenyl)carbamoylamino]cyclohexyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenoxy)methyl]-N-[(1R,2S)-2-[(3,4-difluorophenyl)carbamoylamino]cyclohexyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 93014820
• Molecular Formula: C24H23ClF2N4O3S
• Molecular Weight: 520.99 g/mol
• Exact Mass: 520.11
• IUPAC Name: 2-[(4-chlorophenoxy)methyl]-N-[(1R,2S)-2-[(3,4-difluorophenyl)carbamoylamino]cyclohexyl]-1,3-thiazole-4-carboxamide
• SMILES: O=C(Nc1ccc(F)c(F)c1)N[C@H]1CCCC[C@H]1NC(=O)c1csc(COc2ccc(Cl)cc2)n1
• InChI: InChI=1S/C24H23ClF2N4O3S/c25-14-5-8-16(9-6-14)34-12-22-29-21(13-35-22)23(32)30-19-3-1-2-4-20(19)31-24(33)28-15-7-10-17(26)18(27)11-15/h5-11,13,19-20H,1-4,12H2,(H,30,32)(H2,28,31,33)/t19-,20+/m1/s1
• InChIKey: QXXDHWKSFXAKJQ-UXHICEINSA-N
• XLogP: 5.52
• TPSA: 92.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.99
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(4-chlorophenoxy)methyl]-N-[(1R,2S)-2-[(3,4-difluorophenyl)carbamoylamino]cyclohexyl]-1,3-thiazole-4-carboxamide (CID 93014820) is 2-[(4-chlorophenoxy)methyl]-N-[(1R,2S)-2-[(3,4-difluorophenyl)carbamoylamino]cyclohexyl]-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-N-[(1R,2S)-2-[(3,4-difluorophenyl)carbamoylamino]cyclohexyl]-1,3-thiazole-4-carboxamide is O=C(Nc1ccc(F)c(F)c1)N[C@H]1CCCC[C@H]1NC(=O)c1csc(COc2ccc(Cl)cc2)n1.

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

The InChIKey is QXXDHWKSFXAKJQ-UXHICEINSA-N. The full InChI is InChI=1S/C24H23ClF2N4O3S/c25-14-5-8-16(9-6-14)34-12-22-29-21(13-35-22)23(32)30-19-3-1-2-4-20(19)31-24(33)28-15-7-10-17(26)18(27)11-15/h5-11,13,19-20H,1-4,12H2,(H,30,32)(H2,28,31,33)/t19-,20+/m1/s1.

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

2-[(4-chlorophenoxy)methyl]-N-[(1R,2S)-2-[(3,4-difluorophenyl)carbamoylamino]cyclohexyl]-1,3-thiazole-4-carboxamide has a molecular weight of 520.99 g/mol, XLogP of 5.52, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenoxy)methyl]-N-[(1R,2S)-2-[(3,4-difluorophenyl)carbamoylamino]cyclohexyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 93014820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).