methyl 4-methyl-3-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]thiophene-2-carboxylate

C18H24N4O3S2 — CID 3846593

About methyl 4-methyl-3-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]thiophene-2-carboxylate

methyl 4-methyl-3-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]thiophene-2-carboxylate (PubChem CID 3846593) has the molecular formula C18H24N4O3S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is methyl 4-methyl-3-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4-methyl-3-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]thiophene-2-carboxylate
• PubChem CID: 3846593
• Molecular Formula: C18H24N4O3S2
• Molecular Weight: 408.55 g/mol
• Exact Mass: 408.13
• IUPAC Name: methyl 4-methyl-3-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]thiophene-2-carboxylate
• SMILES: COC(=O)c1scc(C)c1NC(=S)N1CCCN(Cc2cc(C)on2)CC1
• InChI: InChI=1S/C18H24N4O3S2/c1-12-11-27-16(17(23)24-3)15(12)19-18(26)22-6-4-5-21(7-8-22)10-14-9-13(2)25-20-14/h9,11H,4-8,10H2,1-3H3,(H,19,26)
• InChIKey: ZNCRBFWXSVKUBI-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 70.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.55
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]thiophene-2-carboxylate?

The IUPAC name of methyl 4-methyl-3-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]thiophene-2-carboxylate (CID 3846593) is methyl 4-methyl-3-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]thiophene-2-carboxylate.

What is the SMILES notation for methyl 4-methyl-3-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]thiophene-2-carboxylate?

The canonical SMILES for methyl 4-methyl-3-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]thiophene-2-carboxylate is COC(=O)c1scc(C)c1NC(=S)N1CCCN(Cc2cc(C)on2)CC1.

What is the InChIKey of methyl 4-methyl-3-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]thiophene-2-carboxylate?

The InChIKey is ZNCRBFWXSVKUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S2/c1-12-11-27-16(17(23)24-3)15(12)19-18(26)22-6-4-5-21(7-8-22)10-14-9-13(2)25-20-14/h9,11H,4-8,10H2,1-3H3,(H,19,26).

What are the key properties of methyl 4-methyl-3-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]thiophene-2-carboxylate?

methyl 4-methyl-3-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]thiophene-2-carboxylate has a molecular weight of 408.55 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-methyl-3-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 3846593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).