N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)-1,3-thiazol-2-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide

C23H31F2N3O2S — CID 52949296

About N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)-1,3-thiazol-2-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)-1,3-thiazol-2-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide (PubChem CID 52949296) has the molecular formula C23H31F2N3O2S and a molecular weight of 451.58 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)-1,3-thiazol-2-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)-1,3-thiazol-2-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide
• PubChem CID: 52949296
• Molecular Formula: C23H31F2N3O2S
• Molecular Weight: 451.58 g/mol
• Exact Mass: 451.21
• IUPAC Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)-1,3-thiazol-2-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide
• SMILES: CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2nc(CC(C)(C)C)cs2)CC1
• InChI: InChI=1S/C23H31F2N3O2S/c1-14(29)27-19(9-15-7-16(24)10-17(25)8-15)20(30)12-26-23(5-6-23)21-28-18(13-31-21)11-22(2,3)4/h7-8,10,13,19-20,26,30H,5-6,9,11-12H2,1-4H3,(H,27,29)/t19-,20+/m0/s1
• InChIKey: IVEXILNYIOKCOY-VQTJNVASSA-N
• XLogP: 3.70
• TPSA: 74.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.58
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)-1,3-thiazol-2-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide?

The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)-1,3-thiazol-2-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide (CID 52949296) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)-1,3-thiazol-2-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide.

What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)-1,3-thiazol-2-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide?

The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)-1,3-thiazol-2-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2nc(CC(C)(C)C)cs2)CC1.

What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)-1,3-thiazol-2-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide?

The InChIKey is IVEXILNYIOKCOY-VQTJNVASSA-N. The full InChI is InChI=1S/C23H31F2N3O2S/c1-14(29)27-19(9-15-7-16(24)10-17(25)8-15)20(30)12-26-23(5-6-23)21-28-18(13-31-21)11-22(2,3)4/h7-8,10,13,19-20,26,30H,5-6,9,11-12H2,1-4H3,(H,27,29)/t19-,20+/m0/s1.

What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)-1,3-thiazol-2-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide?

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)-1,3-thiazol-2-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 451.58 g/mol, XLogP of 3.70, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)-1,3-thiazol-2-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 52949296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).