(2S,3S)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanamide

C23H24F3N5O2S — CID 93100571

About (2S,3S)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanamide

(2S,3S)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanamide (PubChem CID 93100571) has the molecular formula C23H24F3N5O2S and a molecular weight of 491.54 g/mol. Its IUPAC name is (2S,3S)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanamide.

Molecular Properties

• Compound Name: (2S,3S)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanamide
• PubChem CID: 93100571
• Molecular Formula: C23H24F3N5O2S
• Molecular Weight: 491.54 g/mol
• Exact Mass: 491.16
• IUPAC Name: (2S,3S)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanamide
• SMILES: CC[C@H](C)[C@H](NC(=O)Nc1cccc(C(F)(F)F)c1)C(=O)Nc1nnc(-c2cccc(C)c2)s1
• InChI: InChI=1S/C23H24F3N5O2S/c1-4-14(3)18(28-21(33)27-17-10-6-9-16(12-17)23(24,25)26)19(32)29-22-31-30-20(34-22)15-8-5-7-13(2)11-15/h5-12,14,18H,4H2,1-3H3,(H2,27,28,33)(H,29,31,32)/t14-,18-/m0/s1
• InChIKey: BEHFWDSDMJGWFG-KSSFIOAISA-N
• XLogP: 5.71
• TPSA: 96.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.54
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanamide?

The IUPAC name of (2S,3S)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanamide (CID 93100571) is (2S,3S)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanamide.

What is the SMILES notation for (2S,3S)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanamide?

The canonical SMILES for (2S,3S)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanamide is CC[C@H](C)[C@H](NC(=O)Nc1cccc(C(F)(F)F)c1)C(=O)Nc1nnc(-c2cccc(C)c2)s1.

What is the InChIKey of (2S,3S)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanamide?

The InChIKey is BEHFWDSDMJGWFG-KSSFIOAISA-N. The full InChI is InChI=1S/C23H24F3N5O2S/c1-4-14(3)18(28-21(33)27-17-10-6-9-16(12-17)23(24,25)26)19(32)29-22-31-30-20(34-22)15-8-5-7-13(2)11-15/h5-12,14,18H,4H2,1-3H3,(H2,27,28,33)(H,29,31,32)/t14-,18-/m0/s1.

What are the key properties of (2S,3S)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanamide?

(2S,3S)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanamide has a molecular weight of 491.54 g/mol, XLogP of 5.71, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanamide is sourced from PubChem (CID 93100571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).