2-[(3,5-dimethylphenoxy)methyl]-N-[(1S,2R)-2-(phenylcarbamoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide

C26H30N4O3S — CID 93014867

About 2-[(3,5-dimethylphenoxy)methyl]-N-[(1S,2R)-2-(phenylcarbamoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide

2-[(3,5-dimethylphenoxy)methyl]-N-[(1S,2R)-2-(phenylcarbamoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide (PubChem CID 93014867) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is 2-[(3,5-dimethylphenoxy)methyl]-N-[(1S,2R)-2-(phenylcarbamoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(3,5-dimethylphenoxy)methyl]-N-[(1S,2R)-2-(phenylcarbamoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 93014867
• Molecular Formula: C26H30N4O3S
• Molecular Weight: 478.62 g/mol
• Exact Mass: 478.20
• IUPAC Name: 2-[(3,5-dimethylphenoxy)methyl]-N-[(1S,2R)-2-(phenylcarbamoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide
• SMILES: Cc1cc(C)cc(OCc2nc(C(=O)N[C@H]3CCCC[C@H]3NC(=O)Nc3ccccc3)cs2)c1
• InChI: InChI=1S/C26H30N4O3S/c1-17-12-18(2)14-20(13-17)33-15-24-28-23(16-34-24)25(31)29-21-10-6-7-11-22(21)30-26(32)27-19-8-4-3-5-9-19/h3-5,8-9,12-14,16,21-22H,6-7,10-11,15H2,1-2H3,(H,29,31)(H2,27,30,32)/t21-,22+/m0/s1
• InChIKey: LRAUJTAKWQTCFQ-FCHUYYIVSA-N
• XLogP: 5.20
• TPSA: 92.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.62
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylphenoxy)methyl]-N-[(1S,2R)-2-(phenylcarbamoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[(3,5-dimethylphenoxy)methyl]-N-[(1S,2R)-2-(phenylcarbamoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide (CID 93014867) is 2-[(3,5-dimethylphenoxy)methyl]-N-[(1S,2R)-2-(phenylcarbamoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[(3,5-dimethylphenoxy)methyl]-N-[(1S,2R)-2-(phenylcarbamoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[(3,5-dimethylphenoxy)methyl]-N-[(1S,2R)-2-(phenylcarbamoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide is Cc1cc(C)cc(OCc2nc(C(=O)N[C@H]3CCCC[C@H]3NC(=O)Nc3ccccc3)cs2)c1.

What is the InChIKey of 2-[(3,5-dimethylphenoxy)methyl]-N-[(1S,2R)-2-(phenylcarbamoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide?

The InChIKey is LRAUJTAKWQTCFQ-FCHUYYIVSA-N. The full InChI is InChI=1S/C26H30N4O3S/c1-17-12-18(2)14-20(13-17)33-15-24-28-23(16-34-24)25(31)29-21-10-6-7-11-22(21)30-26(32)27-19-8-4-3-5-9-19/h3-5,8-9,12-14,16,21-22H,6-7,10-11,15H2,1-2H3,(H,29,31)(H2,27,30,32)/t21-,22+/m0/s1.

What are the key properties of 2-[(3,5-dimethylphenoxy)methyl]-N-[(1S,2R)-2-(phenylcarbamoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide?

2-[(3,5-dimethylphenoxy)methyl]-N-[(1S,2R)-2-(phenylcarbamoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide has a molecular weight of 478.62 g/mol, XLogP of 5.20, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,5-dimethylphenoxy)methyl]-N-[(1S,2R)-2-(phenylcarbamoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 93014867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).