2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-methyl-N-[4-[2-(trifluoromethyl)-3-pyridinyl]phenyl]propanamide

C22H21F3N4O2S2 — CID 138701509

About 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-methyl-N-[4-[2-(trifluoromethyl)-3-pyridinyl]phenyl]propanamide

2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-methyl-N-[4-[2-(trifluoromethyl)-3-pyridinyl]phenyl]propanamide (PubChem CID 138701509) has the molecular formula C22H21F3N4O2S2 and a molecular weight of 494.56 g/mol. Its IUPAC name is 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-methyl-N-[4-[2-(trifluoromethyl)-3-pyridinyl]phenyl]propanamide.

Molecular Properties

• Compound Name: 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-methyl-N-[4-[2-(trifluoromethyl)-3-pyridinyl]phenyl]propanamide
• PubChem CID: 138701509
• Molecular Formula: C22H21F3N4O2S2
• Molecular Weight: 494.56 g/mol
• Exact Mass: 494.11
• IUPAC Name: 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-methyl-N-[4-[2-(trifluoromethyl)-3-pyridinyl]phenyl]propanamide
• SMILES: CC(C)(C(=O)Nc1ccc(-c2cccnc2C(F)(F)F)cc1)c1csc(NS(=O)C2CC2)n1
• InChI: InChI=1S/C22H21F3N4O2S2/c1-21(2,17-12-32-20(28-17)29-33(31)15-9-10-15)19(30)27-14-7-5-13(6-8-14)16-4-3-11-26-18(16)22(23,24)25/h3-8,11-12,15H,9-10H2,1-2H3,(H,27,30)(H,28,29)
• InChIKey: FILDJWCXBZVNDJ-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.56
LogP ≤ 5	5.38
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-methyl-N-[4-[2-(trifluoromethyl)-3-pyridinyl]phenyl]propanamide?

The IUPAC name of 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-methyl-N-[4-[2-(trifluoromethyl)-3-pyridinyl]phenyl]propanamide (CID 138701509) is 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-methyl-N-[4-[2-(trifluoromethyl)-3-pyridinyl]phenyl]propanamide.

What is the SMILES notation for 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-methyl-N-[4-[2-(trifluoromethyl)-3-pyridinyl]phenyl]propanamide?

The canonical SMILES for 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-methyl-N-[4-[2-(trifluoromethyl)-3-pyridinyl]phenyl]propanamide is CC(C)(C(=O)Nc1ccc(-c2cccnc2C(F)(F)F)cc1)c1csc(NS(=O)C2CC2)n1.

What is the InChIKey of 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-methyl-N-[4-[2-(trifluoromethyl)-3-pyridinyl]phenyl]propanamide?

The InChIKey is FILDJWCXBZVNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2S2/c1-21(2,17-12-32-20(28-17)29-33(31)15-9-10-15)19(30)27-14-7-5-13(6-8-14)16-4-3-11-26-18(16)22(23,24)25/h3-8,11-12,15H,9-10H2,1-2H3,(H,27,30)(H,28,29).

What are the key properties of 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-methyl-N-[4-[2-(trifluoromethyl)-3-pyridinyl]phenyl]propanamide?

2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-methyl-N-[4-[2-(trifluoromethyl)-3-pyridinyl]phenyl]propanamide has a molecular weight of 494.56 g/mol, XLogP of 5.38, 7 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-methyl-N-[4-[2-(trifluoromethyl)-3-pyridinyl]phenyl]propanamide is sourced from PubChem (CID 138701509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).