tert-butyl 4-[4-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoyl]-1,4-diazepane-1-carboxylate

C23H31N5O4S2 — CID 95752650

About tert-butyl 4-[4-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[4-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoyl]-1,4-diazepane-1-carboxylate (PubChem CID 95752650) has the molecular formula C23H31N5O4S2 and a molecular weight of 505.67 g/mol. Its IUPAC name is tert-butyl 4-[4-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoyl]-1,4-diazepane-1-carboxylate
• PubChem CID: 95752650
• Molecular Formula: C23H31N5O4S2
• Molecular Weight: 505.67 g/mol
• Exact Mass: 505.18
• IUPAC Name: tert-butyl 4-[4-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoyl]-1,4-diazepane-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCN(C(=O)CCC(=O)Nc2nnc(SCc3ccccc3)s2)CC1
• InChI: InChI=1S/C23H31N5O4S2/c1-23(2,3)32-22(31)28-13-7-12-27(14-15-28)19(30)11-10-18(29)24-20-25-26-21(34-20)33-16-17-8-5-4-6-9-17/h4-6,8-9H,7,10-16H2,1-3H3,(H,24,25,29)
• InChIKey: GUGVPVGYFUZGPS-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.67
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoyl]-1,4-diazepane-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoyl]-1,4-diazepane-1-carboxylate (CID 95752650) is tert-butyl 4-[4-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoyl]-1,4-diazepane-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoyl]-1,4-diazepane-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoyl]-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(C(=O)CCC(=O)Nc2nnc(SCc3ccccc3)s2)CC1.

What is the InChIKey of tert-butyl 4-[4-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoyl]-1,4-diazepane-1-carboxylate?

The InChIKey is GUGVPVGYFUZGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O4S2/c1-23(2,3)32-22(31)28-13-7-12-27(14-15-28)19(30)11-10-18(29)24-20-25-26-21(34-20)33-16-17-8-5-4-6-9-17/h4-6,8-9H,7,10-16H2,1-3H3,(H,24,25,29).

What are the key properties of tert-butyl 4-[4-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoyl]-1,4-diazepane-1-carboxylate?

tert-butyl 4-[4-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoyl]-1,4-diazepane-1-carboxylate has a molecular weight of 505.67 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 95752650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).