N-(2-cyanopropan-2-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide

C14H17N5O2S2 — CID 8541976

About N-(2-cyanopropan-2-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide

N-(2-cyanopropan-2-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide (PubChem CID 8541976) has the molecular formula C14H17N5O2S2 and a molecular weight of 351.46 g/mol. Its IUPAC name is N-(2-cyanopropan-2-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-(2-cyanopropan-2-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
• PubChem CID: 8541976
• Molecular Formula: C14H17N5O2S2
• Molecular Weight: 351.46 g/mol
• Exact Mass: 351.08
• IUPAC Name: N-(2-cyanopropan-2-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
• SMILES: CN(C(=O)CSc1nnc(NCc2ccco2)s1)C(C)(C)C#N
• InChI: InChI=1S/C14H17N5O2S2/c1-14(2,9-15)19(3)11(20)8-22-13-18-17-12(23-13)16-7-10-5-4-6-21-10/h4-6H,7-8H2,1-3H3,(H,16,17)
• InChIKey: BXYBYHGLNCZTGP-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 95.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.46
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanopropan-2-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide?

The IUPAC name of N-(2-cyanopropan-2-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide (CID 8541976) is N-(2-cyanopropan-2-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide.

What is the SMILES notation for N-(2-cyanopropan-2-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide?

The canonical SMILES for N-(2-cyanopropan-2-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide is CN(C(=O)CSc1nnc(NCc2ccco2)s1)C(C)(C)C#N.

What is the InChIKey of N-(2-cyanopropan-2-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide?

The InChIKey is BXYBYHGLNCZTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2S2/c1-14(2,9-15)19(3)11(20)8-22-13-18-17-12(23-13)16-7-10-5-4-6-21-10/h4-6H,7-8H2,1-3H3,(H,16,17).

What are the key properties of N-(2-cyanopropan-2-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide?

N-(2-cyanopropan-2-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide has a molecular weight of 351.46 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-cyanopropan-2-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 8541976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).