N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C18H21N3O2S3 — CID 8511819

About N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 8511819) has the molecular formula C18H21N3O2S3 and a molecular weight of 407.59 g/mol. Its IUPAC name is N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 8511819
• Molecular Formula: C18H21N3O2S3
• Molecular Weight: 407.59 g/mol
• Exact Mass: 407.08
• IUPAC Name: N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• SMILES: CC(C)CSc1nnc(SCC(=O)N[C@H](C)c2cc3ccccc3o2)s1
• InChI: InChI=1S/C18H21N3O2S3/c1-11(2)9-24-17-20-21-18(26-17)25-10-16(22)19-12(3)15-8-13-6-4-5-7-14(13)23-15/h4-8,11-12H,9-10H2,1-3H3,(H,19,22)/t12-/m1/s1
• InChIKey: METICDBVWNMSQX-GFCCVEGCSA-N
• XLogP: 5.00
• TPSA: 68.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.59
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 8511819) is N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is CC(C)CSc1nnc(SCC(=O)N[C@H](C)c2cc3ccccc3o2)s1.

What is the InChIKey of N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is METICDBVWNMSQX-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H21N3O2S3/c1-11(2)9-24-17-20-21-18(26-17)25-10-16(22)19-12(3)15-8-13-6-4-5-7-14(13)23-15/h4-8,11-12H,9-10H2,1-3H3,(H,19,22)/t12-/m1/s1.

What are the key properties of N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 407.59 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 8511819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).