1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate

C30H36FN5O5S — CID 59603322

About 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate (PubChem CID 59603322) has the molecular formula C30H36FN5O5S and a molecular weight of 597.71 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate
• PubChem CID: 59603322
• Molecular Formula: C30H36FN5O5S
• Molecular Weight: 597.71 g/mol
• Exact Mass: 597.24
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate
• SMILES: CCN(C)c1nc2ccc(C(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccc(F)cc3)NC(=O)OCc3cncs3)cc2o1
• InChI: InChI=1S/C30H36FN5O5S/c1-5-35(4)29-33-24-11-8-21(13-27(24)41-29)28(38)36(15-19(2)3)16-26(37)25(12-20-6-9-22(31)10-7-20)34-30(39)40-17-23-14-32-18-42-23/h6-11,13-14,18-19,25-26,37H,5,12,15-17H2,1-4H3,(H,34,39)/t25-,26+/m0/s1
• InChIKey: CMTFRXHEOAAMBF-IZZNHLLZSA-N
• XLogP: 4.88
• TPSA: 121.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.71
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate?

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate (CID 59603322) is 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate.

What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate?

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate is CCN(C)c1nc2ccc(C(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccc(F)cc3)NC(=O)OCc3cncs3)cc2o1.

What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate?

The InChIKey is CMTFRXHEOAAMBF-IZZNHLLZSA-N. The full InChI is InChI=1S/C30H36FN5O5S/c1-5-35(4)29-33-24-11-8-21(13-27(24)41-29)28(38)36(15-19(2)3)16-26(37)25(12-20-6-9-22(31)10-7-20)34-30(39)40-17-23-14-32-18-42-23/h6-11,13-14,18-19,25-26,37H,5,12,15-17H2,1-4H3,(H,34,39)/t25-,26+/m0/s1.

What are the key properties of 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate?

1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate has a molecular weight of 597.71 g/mol, XLogP of 4.88, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate is sourced from PubChem (CID 59603322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).