5-[2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C18H20F3N5O2S2 — CID 24592987

About 5-[2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

5-[2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 24592987) has the molecular formula C18H20F3N5O2S2 and a molecular weight of 459.52 g/mol. Its IUPAC name is 5-[2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

• Compound Name: 5-[2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
• PubChem CID: 24592987
• Molecular Formula: C18H20F3N5O2S2
• Molecular Weight: 459.52 g/mol
• Exact Mass: 459.10
• IUPAC Name: 5-[2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
• SMILES: CCCCNc1nnc(SCC(=O)N2c3ccccc3NC(=O)CC2C(F)(F)F)s1
• InChI: InChI=1S/C18H20F3N5O2S2/c1-2-3-8-22-16-24-25-17(30-16)29-10-15(28)26-12-7-5-4-6-11(12)23-14(27)9-13(26)18(19,20)21/h4-7,13H,2-3,8-10H2,1H3,(H,22,24)(H,23,27)
• InChIKey: NBCDPNFEVSBZKU-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.52
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?

The IUPAC name of 5-[2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 24592987) is 5-[2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

What is the SMILES notation for 5-[2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?

The canonical SMILES for 5-[2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is CCCCNc1nnc(SCC(=O)N2c3ccccc3NC(=O)CC2C(F)(F)F)s1.

What is the InChIKey of 5-[2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?

The InChIKey is NBCDPNFEVSBZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O2S2/c1-2-3-8-22-16-24-25-17(30-16)29-10-15(28)26-12-7-5-4-6-11(12)23-14(27)9-13(26)18(19,20)21/h4-7,13H,2-3,8-10H2,1H3,(H,22,24)(H,23,27).

What are the key properties of 5-[2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?

5-[2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 459.52 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 24592987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).