(4S,5R)-N-benzyl-4-(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide

C25H28BrN3O3S — CID 2239108

About (4S,5R)-N-benzyl-4-(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide

(4S,5R)-N-benzyl-4-(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide (PubChem CID 2239108) has the molecular formula C25H28BrN3O3S and a molecular weight of 530.49 g/mol. Its IUPAC name is (4S,5R)-N-benzyl-4-(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide.

Molecular Properties

• Compound Name: (4S,5R)-N-benzyl-4-(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide
• PubChem CID: 2239108
• Molecular Formula: C25H28BrN3O3S
• Molecular Weight: 530.49 g/mol
• Exact Mass: 529.10
• IUPAC Name: (4S,5R)-N-benzyl-4-(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide
• SMILES: C=C1NC(=S)N[C@H](c2cc(Br)c(OC3CCCC3)c(OC)c2)[C@H]1C(=O)NCc1ccccc1
• InChI: InChI=1S/C25H28BrN3O3S/c1-15-21(24(30)27-14-16-8-4-3-5-9-16)22(29-25(33)28-15)17-12-19(26)23(20(13-17)31-2)32-18-10-6-7-11-18/h3-5,8-9,12-13,18,21-22H,1,6-7,10-11,14H2,2H3,(H,27,30)(H2,28,29,33)/t21-,22+/m0/s1
• InChIKey: DZVPIUORXHLKGO-FCHUYYIVSA-N
• XLogP: 4.74
• TPSA: 71.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.49
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-N-benzyl-4-(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide?

The IUPAC name of (4S,5R)-N-benzyl-4-(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide (CID 2239108) is (4S,5R)-N-benzyl-4-(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide.

What is the SMILES notation for (4S,5R)-N-benzyl-4-(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide?

The canonical SMILES for (4S,5R)-N-benzyl-4-(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide is C=C1NC(=S)N[C@H](c2cc(Br)c(OC3CCCC3)c(OC)c2)[C@H]1C(=O)NCc1ccccc1.

What is the InChIKey of (4S,5R)-N-benzyl-4-(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide?

The InChIKey is DZVPIUORXHLKGO-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H28BrN3O3S/c1-15-21(24(30)27-14-16-8-4-3-5-9-16)22(29-25(33)28-15)17-12-19(26)23(20(13-17)31-2)32-18-10-6-7-11-18/h3-5,8-9,12-13,18,21-22H,1,6-7,10-11,14H2,2H3,(H,27,30)(H2,28,29,33)/t21-,22+/m0/s1.

What are the key properties of (4S,5R)-N-benzyl-4-(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide?

(4S,5R)-N-benzyl-4-(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide has a molecular weight of 530.49 g/mol, XLogP of 4.74, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-N-benzyl-4-(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 2239108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).