propan-2-yl 2-[[(3S)-4-cyano-3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]butanoyl]-methylamino]-4-methyl-1,3-thiazole-5-carboxylate

C24H26N6O5S — CID 168974335

About propan-2-yl 2-[[(3S)-4-cyano-3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]butanoyl]-methylamino]-4-methyl-1,3-thiazole-5-carboxylate

propan-2-yl 2-[[(3S)-4-cyano-3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]butanoyl]-methylamino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 168974335) has the molecular formula C24H26N6O5S and a molecular weight of 510.58 g/mol. Its IUPAC name is propan-2-yl 2-[[(3S)-4-cyano-3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]butanoyl]-methylamino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[(3S)-4-cyano-3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]butanoyl]-methylamino]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 168974335
• Molecular Formula: C24H26N6O5S
• Molecular Weight: 510.58 g/mol
• Exact Mass: 510.17
• IUPAC Name: propan-2-yl 2-[[(3S)-4-cyano-3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]butanoyl]-methylamino]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: Cc1nc(-c2cccc(C(=O)N[C@@H](CC#N)CC(=O)N(C)c3nc(C)c(C(=O)OC(C)C)s3)c2)no1
• InChI: InChI=1S/C24H26N6O5S/c1-13(2)34-23(33)20-14(3)26-24(36-20)30(5)19(31)12-18(9-10-25)28-22(32)17-8-6-7-16(11-17)21-27-15(4)35-29-21/h6-8,11,13,18H,9,12H2,1-5H3,(H,28,32)/t18-/m0/s1
• InChIKey: HFANMLHBGRTDFP-SFHVURJKSA-N
• XLogP: 3.44
• TPSA: 151.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.58
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[(3S)-4-cyano-3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]butanoyl]-methylamino]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of propan-2-yl 2-[[(3S)-4-cyano-3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]butanoyl]-methylamino]-4-methyl-1,3-thiazole-5-carboxylate (CID 168974335) is propan-2-yl 2-[[(3S)-4-cyano-3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]butanoyl]-methylamino]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for propan-2-yl 2-[[(3S)-4-cyano-3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]butanoyl]-methylamino]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for propan-2-yl 2-[[(3S)-4-cyano-3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]butanoyl]-methylamino]-4-methyl-1,3-thiazole-5-carboxylate is Cc1nc(-c2cccc(C(=O)N[C@@H](CC#N)CC(=O)N(C)c3nc(C)c(C(=O)OC(C)C)s3)c2)no1.

What is the InChIKey of propan-2-yl 2-[[(3S)-4-cyano-3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]butanoyl]-methylamino]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is HFANMLHBGRTDFP-SFHVURJKSA-N. The full InChI is InChI=1S/C24H26N6O5S/c1-13(2)34-23(33)20-14(3)26-24(36-20)30(5)19(31)12-18(9-10-25)28-22(32)17-8-6-7-16(11-17)21-27-15(4)35-29-21/h6-8,11,13,18H,9,12H2,1-5H3,(H,28,32)/t18-/m0/s1.

What are the key properties of propan-2-yl 2-[[(3S)-4-cyano-3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]butanoyl]-methylamino]-4-methyl-1,3-thiazole-5-carboxylate?

propan-2-yl 2-[[(3S)-4-cyano-3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]butanoyl]-methylamino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 510.58 g/mol, XLogP of 3.44, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[(3S)-4-cyano-3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]butanoyl]-methylamino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 168974335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).