(2R)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide

C21H17Cl2FN6OS2 — CID 2412896

About (2R)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide

(2R)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 2412896) has the molecular formula C21H17Cl2FN6OS2 and a molecular weight of 523.45 g/mol. Its IUPAC name is (2R)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide
• PubChem CID: 2412896
• Molecular Formula: C21H17Cl2FN6OS2
• Molecular Weight: 523.45 g/mol
• Exact Mass: 522.03
• IUPAC Name: (2R)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide
• SMILES: C[C@@H](Sc1nnc(Cc2ccccc2F)n1N)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1
• InChI: InChI=1S/C21H17Cl2FN6OS2/c1-11(33-21-29-28-18(30(21)25)9-12-4-2-3-5-16(12)24)19(31)27-20-26-17(10-32-20)13-6-7-14(22)15(23)8-13/h2-8,10-11H,9,25H2,1H3,(H,26,27,31)/t11-/m1/s1
• InChIKey: PXFOLNPIJCOOOF-LLVKDONJSA-N
• XLogP: 5.27
• TPSA: 98.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.45
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide?

The IUPAC name of (2R)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide (CID 2412896) is (2R)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide.

What is the SMILES notation for (2R)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide?

The canonical SMILES for (2R)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide is C[C@@H](Sc1nnc(Cc2ccccc2F)n1N)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1.

What is the InChIKey of (2R)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide?

The InChIKey is PXFOLNPIJCOOOF-LLVKDONJSA-N. The full InChI is InChI=1S/C21H17Cl2FN6OS2/c1-11(33-21-29-28-18(30(21)25)9-12-4-2-3-5-16(12)24)19(31)27-20-26-17(10-32-20)13-6-7-14(22)15(23)8-13/h2-8,10-11H,9,25H2,1H3,(H,26,27,31)/t11-/m1/s1.

What are the key properties of (2R)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide?

(2R)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 523.45 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 2412896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).