(2S)-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide

C21H26N4O2S2 — CID 40785902

About (2S)-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide

(2S)-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide (PubChem CID 40785902) has the molecular formula C21H26N4O2S2 and a molecular weight of 430.60 g/mol. Its IUPAC name is (2S)-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
• PubChem CID: 40785902
• Molecular Formula: C21H26N4O2S2
• Molecular Weight: 430.60 g/mol
• Exact Mass: 430.15
• IUPAC Name: (2S)-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
• SMILES: C[C@H](Sc1nnc(Cc2cccs2)n1C1CCCCC1)C(=O)NCc1ccco1
• InChI: InChI=1S/C21H26N4O2S2/c1-15(20(26)22-14-17-9-5-11-27-17)29-21-24-23-19(13-18-10-6-12-28-18)25(21)16-7-3-2-4-8-16/h5-6,9-12,15-16H,2-4,7-8,13-14H2,1H3,(H,22,26)/t15-/m0/s1
• InChIKey: OXDUKHCCTUESQV-HNNXBMFYSA-N
• XLogP: 4.83
• TPSA: 72.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.60
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide?

The IUPAC name of (2S)-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide (CID 40785902) is (2S)-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide.

What is the SMILES notation for (2S)-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide?

The canonical SMILES for (2S)-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide is C[C@H](Sc1nnc(Cc2cccs2)n1C1CCCCC1)C(=O)NCc1ccco1.

What is the InChIKey of (2S)-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide?

The InChIKey is OXDUKHCCTUESQV-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26N4O2S2/c1-15(20(26)22-14-17-9-5-11-27-17)29-21-24-23-19(13-18-10-6-12-28-18)25(21)16-7-3-2-4-8-16/h5-6,9-12,15-16H,2-4,7-8,13-14H2,1H3,(H,22,26)/t15-/m0/s1.

What are the key properties of (2S)-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide?

(2S)-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide has a molecular weight of 430.60 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide is sourced from PubChem (CID 40785902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).