N-(1,3-benzodioxol-5-ylmethyl)-3-[(3,5-dimethylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide

C35H35N5O4S — CID 46371962

About N-(1,3-benzodioxol-5-ylmethyl)-3-[(3,5-dimethylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide

N-(1,3-benzodioxol-5-ylmethyl)-3-[(3,5-dimethylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide (PubChem CID 46371962) has the molecular formula C35H35N5O4S and a molecular weight of 621.76 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[(3,5-dimethylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-3-[(3,5-dimethylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
• PubChem CID: 46371962
• Molecular Formula: C35H35N5O4S
• Molecular Weight: 621.76 g/mol
• Exact Mass: 621.24
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-3-[(3,5-dimethylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
• SMILES: Cc1cc(C)cc(NC(=S)Nc2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)c1
• InChI: InChI=1S/C35H35N5O4S/c1-21-10-22(2)12-27(11-21)37-35(45)38-28-15-25(34(42)36-16-23-6-9-31-32(14-23)44-20-43-31)7-8-30(28)39-17-24-13-26(19-39)29-4-3-5-33(41)40(29)18-24/h3-12,14-15,24,26H,13,16-20H2,1-2H3,(H,36,42)(H2,37,38,45)
• InChIKey: LKXXOGSDFQTKBJ-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 96.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.76
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
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 N-(1,3-benzodioxol-5-ylmethyl)-3-[(3,5-dimethylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[(3,5-dimethylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide (CID 46371962) is N-(1,3-benzodioxol-5-ylmethyl)-3-[(3,5-dimethylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[(3,5-dimethylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[(3,5-dimethylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide is Cc1cc(C)cc(NC(=S)Nc2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)c1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[(3,5-dimethylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

The InChIKey is LKXXOGSDFQTKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N5O4S/c1-21-10-22(2)12-27(11-21)37-35(45)38-28-15-25(34(42)36-16-23-6-9-31-32(14-23)44-20-43-31)7-8-30(28)39-17-24-13-26(19-39)29-4-3-5-33(41)40(29)18-24/h3-12,14-15,24,26H,13,16-20H2,1-2H3,(H,36,42)(H2,37,38,45).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[(3,5-dimethylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

N-(1,3-benzodioxol-5-ylmethyl)-3-[(3,5-dimethylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide has a molecular weight of 621.76 g/mol, XLogP of 5.56, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[(3,5-dimethylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide is sourced from PubChem (CID 46371962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).