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

C29H36N6O5S — CID 143813355

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

1,3-thiazol-5-ylmethyl N-[(3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-3-hydroxy-1-pyridin-3-ylbutan-2-yl]carbamate (PubChem CID 143813355) has the molecular formula C29H36N6O5S and a molecular weight of 580.71 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-3-hydroxy-1-pyridin-3-ylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[(3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-3-hydroxy-1-pyridin-3-ylbutan-2-yl]carbamate
• PubChem CID: 143813355
• Molecular Formula: C29H36N6O5S
• Molecular Weight: 580.71 g/mol
• Exact Mass: 580.25
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[(3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-3-hydroxy-1-pyridin-3-ylbutan-2-yl]carbamate
• SMILES: CCN(C)c1nc2ccc(C(=O)N(CC(C)C)C[C@@H](O)C(Cc3cccnc3)NC(=O)OCc3cncs3)cc2o1
• InChI: InChI=1S/C29H36N6O5S/c1-5-34(4)28-32-23-9-8-21(12-26(23)40-28)27(37)35(15-19(2)3)16-25(36)24(11-20-7-6-10-30-13-20)33-29(38)39-17-22-14-31-18-41-22/h6-10,12-14,18-19,24-25,36H,5,11,15-17H2,1-4H3,(H,33,38)/t24?,25-/m1/s1
• InChIKey: KYWHIBXYSUFTBJ-WUBHUQEYSA-N
• XLogP: 4.13
• TPSA: 133.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.71
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-3-hydroxy-1-pyridin-3-ylbutan-2-yl]carbamate (CID 143813355) is 1,3-thiazol-5-ylmethyl N-[(3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-3-hydroxy-1-pyridin-3-ylbutan-2-yl]carbamate.

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

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-3-hydroxy-1-pyridin-3-ylbutan-2-yl]carbamate is CCN(C)c1nc2ccc(C(=O)N(CC(C)C)C[C@@H](O)C(Cc3cccnc3)NC(=O)OCc3cncs3)cc2o1.

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

The InChIKey is KYWHIBXYSUFTBJ-WUBHUQEYSA-N. The full InChI is InChI=1S/C29H36N6O5S/c1-5-34(4)28-32-23-9-8-21(12-26(23)40-28)27(37)35(15-19(2)3)16-25(36)24(11-20-7-6-10-30-13-20)33-29(38)39-17-22-14-31-18-41-22/h6-10,12-14,18-19,24-25,36H,5,11,15-17H2,1-4H3,(H,33,38)/t24?,25-/m1/s1.

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

1,3-thiazol-5-ylmethyl N-[(3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-3-hydroxy-1-pyridin-3-ylbutan-2-yl]carbamate has a molecular weight of 580.71 g/mol, XLogP of 4.13, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-thiazol-5-ylmethyl N-[(3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-3-hydroxy-1-pyridin-3-ylbutan-2-yl]carbamate is sourced from PubChem (CID 143813355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).