(2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide

C18H23N3OS3 — CID 8939069

About (2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide

(2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide (PubChem CID 8939069) has the molecular formula C18H23N3OS3 and a molecular weight of 393.60 g/mol. Its IUPAC name is (2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
• PubChem CID: 8939069
• Molecular Formula: C18H23N3OS3
• Molecular Weight: 393.60 g/mol
• Exact Mass: 393.10
• IUPAC Name: (2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
• SMILES: CCCCSc1nnc(S[C@@H](C)C(=O)Nc2ccc3c(c2)CCC3)s1
• InChI: InChI=1S/C18H23N3OS3/c1-3-4-10-23-17-20-21-18(25-17)24-12(2)16(22)19-15-9-8-13-6-5-7-14(13)11-15/h8-9,11-12H,3-7,10H2,1-2H3,(H,19,22)/t12-/m0/s1
• InChIKey: PWJSQSUUZZXIMY-LBPRGKRZSA-N
• XLogP: 5.04
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.60
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide?

The IUPAC name of (2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide (CID 8939069) is (2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide.

What is the SMILES notation for (2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide?

The canonical SMILES for (2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide is CCCCSc1nnc(S[C@@H](C)C(=O)Nc2ccc3c(c2)CCC3)s1.

What is the InChIKey of (2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide?

The InChIKey is PWJSQSUUZZXIMY-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H23N3OS3/c1-3-4-10-23-17-20-21-18(25-17)24-12(2)16(22)19-15-9-8-13-6-5-7-14(13)11-15/h8-9,11-12H,3-7,10H2,1-2H3,(H,19,22)/t12-/m0/s1.

What are the key properties of (2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide?

(2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide has a molecular weight of 393.60 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide is sourced from PubChem (CID 8939069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).