2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-ethyl-N-[4-(5-fluoro-3-pyridinyl)phenyl]butanamide

C23H25FN4O2S2 — CID 138701381

About 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-ethyl-N-[4-(5-fluoro-3-pyridinyl)phenyl]butanamide

2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-ethyl-N-[4-(5-fluoro-3-pyridinyl)phenyl]butanamide (PubChem CID 138701381) has the molecular formula C23H25FN4O2S2 and a molecular weight of 472.61 g/mol. Its IUPAC name is 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-ethyl-N-[4-(5-fluoro-3-pyridinyl)phenyl]butanamide.

Molecular Properties

• Compound Name: 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-ethyl-N-[4-(5-fluoro-3-pyridinyl)phenyl]butanamide
• PubChem CID: 138701381
• Molecular Formula: C23H25FN4O2S2
• Molecular Weight: 472.61 g/mol
• Exact Mass: 472.14
• IUPAC Name: 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-ethyl-N-[4-(5-fluoro-3-pyridinyl)phenyl]butanamide
• SMILES: CCC(CC)(C(=O)Nc1ccc(-c2cncc(F)c2)cc1)c1csc(NS(=O)C2CC2)n1
• InChI: InChI=1S/C23H25FN4O2S2/c1-3-23(4-2,20-14-31-22(27-20)28-32(30)19-9-10-19)21(29)26-18-7-5-15(6-8-18)16-11-17(24)13-25-12-16/h5-8,11-14,19H,3-4,9-10H2,1-2H3,(H,26,29)(H,27,28)
• InChIKey: QMFJGPWHUAVKRW-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.61
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-ethyl-N-[4-(5-fluoro-3-pyridinyl)phenyl]butanamide?

The IUPAC name of 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-ethyl-N-[4-(5-fluoro-3-pyridinyl)phenyl]butanamide (CID 138701381) is 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-ethyl-N-[4-(5-fluoro-3-pyridinyl)phenyl]butanamide.

What is the SMILES notation for 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-ethyl-N-[4-(5-fluoro-3-pyridinyl)phenyl]butanamide?

The canonical SMILES for 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-ethyl-N-[4-(5-fluoro-3-pyridinyl)phenyl]butanamide is CCC(CC)(C(=O)Nc1ccc(-c2cncc(F)c2)cc1)c1csc(NS(=O)C2CC2)n1.

What is the InChIKey of 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-ethyl-N-[4-(5-fluoro-3-pyridinyl)phenyl]butanamide?

The InChIKey is QMFJGPWHUAVKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2S2/c1-3-23(4-2,20-14-31-22(27-20)28-32(30)19-9-10-19)21(29)26-18-7-5-15(6-8-18)16-11-17(24)13-25-12-16/h5-8,11-14,19H,3-4,9-10H2,1-2H3,(H,26,29)(H,27,28).

What are the key properties of 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-ethyl-N-[4-(5-fluoro-3-pyridinyl)phenyl]butanamide?

2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-ethyl-N-[4-(5-fluoro-3-pyridinyl)phenyl]butanamide has a molecular weight of 472.61 g/mol, XLogP of 5.28, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-ethyl-N-[4-(5-fluoro-3-pyridinyl)phenyl]butanamide is sourced from PubChem (CID 138701381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).