N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(3-methylphenyl)-1,3-thiazole-4-carboxamide

C30H31F2N3O2S — CID 21086517

About N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(3-methylphenyl)-1,3-thiazole-4-carboxamide

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(3-methylphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 21086517) has the molecular formula C30H31F2N3O2S and a molecular weight of 535.66 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(3-methylphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(3-methylphenyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 21086517
• Molecular Formula: C30H31F2N3O2S
• Molecular Weight: 535.66 g/mol
• Exact Mass: 535.21
• IUPAC Name: N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(3-methylphenyl)-1,3-thiazole-4-carboxamide
• SMILES: CCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2csc(-c3cccc(C)c3)n2)c1
• InChI: InChI=1S/C30H31F2N3O2S/c1-3-20-7-5-8-21(11-20)16-33-17-28(36)26(14-22-12-24(31)15-25(32)13-22)34-29(37)27-18-38-30(35-27)23-9-4-6-19(2)10-23/h4-13,15,18,26,28,33,36H,3,14,16-17H2,1-2H3,(H,34,37)
• InChIKey: GKXHWOCNXRNWEV-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 74.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.66
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(3-methylphenyl)-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(3-methylphenyl)-1,3-thiazole-4-carboxamide (CID 21086517) is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(3-methylphenyl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(3-methylphenyl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(3-methylphenyl)-1,3-thiazole-4-carboxamide is CCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2csc(-c3cccc(C)c3)n2)c1.

What is the InChIKey of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(3-methylphenyl)-1,3-thiazole-4-carboxamide?

The InChIKey is GKXHWOCNXRNWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N3O2S/c1-3-20-7-5-8-21(11-20)16-33-17-28(36)26(14-22-12-24(31)15-25(32)13-22)34-29(37)27-18-38-30(35-27)23-9-4-6-19(2)10-23/h4-13,15,18,26,28,33,36H,3,14,16-17H2,1-2H3,(H,34,37).

What are the key properties of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(3-methylphenyl)-1,3-thiazole-4-carboxamide?

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(3-methylphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 535.66 g/mol, XLogP of 5.45, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(3-methylphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 21086517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).