(2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide

C16H19N7OS2 — CID 7339403

About (2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide

(2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 7339403) has the molecular formula C16H19N7OS2 and a molecular weight of 389.51 g/mol. Its IUPAC name is (2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

• Compound Name: (2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
• PubChem CID: 7339403
• Molecular Formula: C16H19N7OS2
• Molecular Weight: 389.51 g/mol
• Exact Mass: 389.11
• IUPAC Name: (2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
• SMILES: CC[C@H](Sc1nnc(-c2ccncc2)n1CC)C(=O)Nc1nnc(C)s1
• InChI: InChI=1S/C16H19N7OS2/c1-4-12(14(24)18-15-21-19-10(3)25-15)26-16-22-20-13(23(16)5-2)11-6-8-17-9-7-11/h6-9,12H,4-5H2,1-3H3,(H,18,21,24)/t12-/m0/s1
• InChIKey: DYTXLXYDLCSCFR-LBPRGKRZSA-N
• XLogP: 3.03
• TPSA: 98.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.51
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide?

The IUPAC name of (2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide (CID 7339403) is (2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide.

What is the SMILES notation for (2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide?

The canonical SMILES for (2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide is CC[C@H](Sc1nnc(-c2ccncc2)n1CC)C(=O)Nc1nnc(C)s1.

What is the InChIKey of (2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide?

The InChIKey is DYTXLXYDLCSCFR-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19N7OS2/c1-4-12(14(24)18-15-21-19-10(3)25-15)26-16-22-20-13(23(16)5-2)11-6-8-17-9-7-11/h6-9,12H,4-5H2,1-3H3,(H,18,21,24)/t12-/m0/s1.

What are the key properties of (2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide?

(2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 389.51 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 7339403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).