(2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C21H20N6OS2 — CID 51698473

About (2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 51698473) has the molecular formula C21H20N6OS2 and a molecular weight of 436.57 g/mol. Its IUPAC name is (2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
• PubChem CID: 51698473
• Molecular Formula: C21H20N6OS2
• Molecular Weight: 436.57 g/mol
• Exact Mass: 436.11
• IUPAC Name: (2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
• SMILES: Cc1nc(NC(=O)[C@H](C)Sc2nnc(-c3cccnc3)n2-c2ccccc2)sc1C
• InChI: InChI=1S/C21H20N6OS2/c1-13-14(2)29-20(23-13)24-19(28)15(3)30-21-26-25-18(16-8-7-11-22-12-16)27(21)17-9-5-4-6-10-17/h4-12,15H,1-3H3,(H,23,24,28)/t15-/m0/s1
• InChIKey: CDVMHZPIAJFHDX-HNNXBMFYSA-N
• XLogP: 4.52
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.57
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?

The IUPAC name of (2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 51698473) is (2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

What is the SMILES notation for (2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?

The canonical SMILES for (2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is Cc1nc(NC(=O)[C@H](C)Sc2nnc(-c3cccnc3)n2-c2ccccc2)sc1C.

What is the InChIKey of (2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?

The InChIKey is CDVMHZPIAJFHDX-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20N6OS2/c1-13-14(2)29-20(23-13)24-19(28)15(3)30-21-26-25-18(16-8-7-11-22-12-16)27(21)17-9-5-4-6-10-17/h4-12,15H,1-3H3,(H,23,24,28)/t15-/m0/s1.

What are the key properties of (2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?

(2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 436.57 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 51698473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).