(2S)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-[4-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]butanamide

C25H20ClN5O4S — CID 137001959

About (2S)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-[4-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]butanamide

(2S)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-[4-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]butanamide (PubChem CID 137001959) has the molecular formula C25H20ClN5O4S and a molecular weight of 521.99 g/mol. Its IUPAC name is (2S)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-[4-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]butanamide.

Molecular Properties

• Compound Name: (2S)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-[4-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]butanamide
• PubChem CID: 137001959
• Molecular Formula: C25H20ClN5O4S
• Molecular Weight: 521.99 g/mol
• Exact Mass: 521.09
• IUPAC Name: (2S)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-[4-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]butanamide
• SMILES: CC[C@@H](C(=O)Nc1ccc(-c2nsc(=O)[nH]2)cc1)n1cc(OC)c(-c2cc(Cl)ccc2C#N)cc1=O
• InChI: InChI=1S/C25H20ClN5O4S/c1-3-20(24(33)28-17-8-5-14(6-9-17)23-29-25(34)36-30-23)31-13-21(35-2)19(11-22(31)32)18-10-16(26)7-4-15(18)12-27/h4-11,13,20H,3H2,1-2H3,(H,28,33)(H,29,30,34)/t20-/m0/s1
• InChIKey: RSTXVEKMODVQSS-FQEVSTJZSA-N
• XLogP: 4.45
• TPSA: 129.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.99
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-[4-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]butanamide?

The IUPAC name of (2S)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-[4-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]butanamide (CID 137001959) is (2S)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-[4-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]butanamide.

What is the SMILES notation for (2S)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-[4-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]butanamide?

The canonical SMILES for (2S)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-[4-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]butanamide is CC[C@@H](C(=O)Nc1ccc(-c2nsc(=O)[nH]2)cc1)n1cc(OC)c(-c2cc(Cl)ccc2C#N)cc1=O.

What is the InChIKey of (2S)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-[4-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]butanamide?

The InChIKey is RSTXVEKMODVQSS-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H20ClN5O4S/c1-3-20(24(33)28-17-8-5-14(6-9-17)23-29-25(34)36-30-23)31-13-21(35-2)19(11-22(31)32)18-10-16(26)7-4-15(18)12-27/h4-11,13,20H,3H2,1-2H3,(H,28,33)(H,29,30,34)/t20-/m0/s1.

What are the key properties of (2S)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-[4-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]butanamide?

(2S)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-[4-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]butanamide has a molecular weight of 521.99 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-[4-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]butanamide is sourced from PubChem (CID 137001959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).