(2S)-N-[1-[[5-[2-[(3-cyanophenoxy)methyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]-2-hydroxy-3,3-dimethylbutanamide

C28H32N4O4S — CID 140500410

About (2S)-N-[1-[[5-[2-[(3-cyanophenoxy)methyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]-2-hydroxy-3,3-dimethylbutanamide

(2S)-N-[1-[[5-[2-[(3-cyanophenoxy)methyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]-2-hydroxy-3,3-dimethylbutanamide (PubChem CID 140500410) has the molecular formula C28H32N4O4S and a molecular weight of 520.66 g/mol. Its IUPAC name is (2S)-N-[1-[[5-[2-[(3-cyanophenoxy)methyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]-2-hydroxy-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[1-[[5-[2-[(3-cyanophenoxy)methyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]-2-hydroxy-3,3-dimethylbutanamide
• PubChem CID: 140500410
• Molecular Formula: C28H32N4O4S
• Molecular Weight: 520.66 g/mol
• Exact Mass: 520.21
• IUPAC Name: (2S)-N-[1-[[5-[2-[(3-cyanophenoxy)methyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]-2-hydroxy-3,3-dimethylbutanamide
• SMILES: CCCC(NC(=O)[C@@H](O)C(C)(C)C)C(=O)Nc1ncc(-c2ccccc2COc2cccc(C#N)c2)s1
• InChI: InChI=1S/C28H32N4O4S/c1-5-9-22(31-26(35)24(33)28(2,3)4)25(34)32-27-30-16-23(37-27)21-13-7-6-11-19(21)17-36-20-12-8-10-18(14-20)15-29/h6-8,10-14,16,22,24,33H,5,9,17H2,1-4H3,(H,31,35)(H,30,32,34)/t22?,24-/m1/s1
• InChIKey: YHFAVYIIUQUXDB-SYIFMXBLSA-N
• XLogP: 4.89
• TPSA: 124.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.66
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[[5-[2-[(3-cyanophenoxy)methyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]-2-hydroxy-3,3-dimethylbutanamide?

The IUPAC name of (2S)-N-[1-[[5-[2-[(3-cyanophenoxy)methyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]-2-hydroxy-3,3-dimethylbutanamide (CID 140500410) is (2S)-N-[1-[[5-[2-[(3-cyanophenoxy)methyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]-2-hydroxy-3,3-dimethylbutanamide.

What is the SMILES notation for (2S)-N-[1-[[5-[2-[(3-cyanophenoxy)methyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]-2-hydroxy-3,3-dimethylbutanamide?

The canonical SMILES for (2S)-N-[1-[[5-[2-[(3-cyanophenoxy)methyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]-2-hydroxy-3,3-dimethylbutanamide is CCCC(NC(=O)[C@@H](O)C(C)(C)C)C(=O)Nc1ncc(-c2ccccc2COc2cccc(C#N)c2)s1.

What is the InChIKey of (2S)-N-[1-[[5-[2-[(3-cyanophenoxy)methyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]-2-hydroxy-3,3-dimethylbutanamide?

The InChIKey is YHFAVYIIUQUXDB-SYIFMXBLSA-N. The full InChI is InChI=1S/C28H32N4O4S/c1-5-9-22(31-26(35)24(33)28(2,3)4)25(34)32-27-30-16-23(37-27)21-13-7-6-11-19(21)17-36-20-12-8-10-18(14-20)15-29/h6-8,10-14,16,22,24,33H,5,9,17H2,1-4H3,(H,31,35)(H,30,32,34)/t22?,24-/m1/s1.

What are the key properties of (2S)-N-[1-[[5-[2-[(3-cyanophenoxy)methyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]-2-hydroxy-3,3-dimethylbutanamide?

(2S)-N-[1-[[5-[2-[(3-cyanophenoxy)methyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]-2-hydroxy-3,3-dimethylbutanamide has a molecular weight of 520.66 g/mol, XLogP of 4.89, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-[[5-[2-[(3-cyanophenoxy)methyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]-2-hydroxy-3,3-dimethylbutanamide is sourced from PubChem (CID 140500410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).