N-[2-(3-methoxyphenyl)-1-[1-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carbonyl]piperidin-4-yl]ethyl]-N,3-dimethylbutanamide

C26H40N4O3S — CID 45169108

About N-[2-(3-methoxyphenyl)-1-[1-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carbonyl]piperidin-4-yl]ethyl]-N,3-dimethylbutanamide

N-[2-(3-methoxyphenyl)-1-[1-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carbonyl]piperidin-4-yl]ethyl]-N,3-dimethylbutanamide (PubChem CID 45169108) has the molecular formula C26H40N4O3S and a molecular weight of 488.70 g/mol. Its IUPAC name is N-[2-(3-methoxyphenyl)-1-[1-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carbonyl]piperidin-4-yl]ethyl]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[2-(3-methoxyphenyl)-1-[1-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carbonyl]piperidin-4-yl]ethyl]-N,3-dimethylbutanamide
• PubChem CID: 45169108
• Molecular Formula: C26H40N4O3S
• Molecular Weight: 488.70 g/mol
• Exact Mass: 488.28
• IUPAC Name: N-[2-(3-methoxyphenyl)-1-[1-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carbonyl]piperidin-4-yl]ethyl]-N,3-dimethylbutanamide
• SMILES: COc1cccc(CC(C2CCN(C(=O)[C@@H]3C[C@@H](C)NC(=S)N3)CC2)N(C)C(=O)CC(C)C)c1
• InChI: InChI=1S/C26H40N4O3S/c1-17(2)13-24(31)29(4)23(16-19-7-6-8-21(15-19)33-5)20-9-11-30(12-10-20)25(32)22-14-18(3)27-26(34)28-22/h6-8,15,17-18,20,22-23H,9-14,16H2,1-5H3,(H2,27,28,34)/t18-,22+,23?/m1/s1
• InChIKey: OXINZSYEBAGLRU-QLJVCMTQSA-N
• XLogP: 2.97
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.70
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
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 N-[2-(3-methoxyphenyl)-1-[1-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carbonyl]piperidin-4-yl]ethyl]-N,3-dimethylbutanamide?

The IUPAC name of N-[2-(3-methoxyphenyl)-1-[1-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carbonyl]piperidin-4-yl]ethyl]-N,3-dimethylbutanamide (CID 45169108) is N-[2-(3-methoxyphenyl)-1-[1-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carbonyl]piperidin-4-yl]ethyl]-N,3-dimethylbutanamide.

What is the SMILES notation for N-[2-(3-methoxyphenyl)-1-[1-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carbonyl]piperidin-4-yl]ethyl]-N,3-dimethylbutanamide?

The canonical SMILES for N-[2-(3-methoxyphenyl)-1-[1-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carbonyl]piperidin-4-yl]ethyl]-N,3-dimethylbutanamide is COc1cccc(CC(C2CCN(C(=O)[C@@H]3C[C@@H](C)NC(=S)N3)CC2)N(C)C(=O)CC(C)C)c1.

What is the InChIKey of N-[2-(3-methoxyphenyl)-1-[1-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carbonyl]piperidin-4-yl]ethyl]-N,3-dimethylbutanamide?

The InChIKey is OXINZSYEBAGLRU-QLJVCMTQSA-N. The full InChI is InChI=1S/C26H40N4O3S/c1-17(2)13-24(31)29(4)23(16-19-7-6-8-21(15-19)33-5)20-9-11-30(12-10-20)25(32)22-14-18(3)27-26(34)28-22/h6-8,15,17-18,20,22-23H,9-14,16H2,1-5H3,(H2,27,28,34)/t18-,22+,23?/m1/s1.

What are the key properties of N-[2-(3-methoxyphenyl)-1-[1-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carbonyl]piperidin-4-yl]ethyl]-N,3-dimethylbutanamide?

N-[2-(3-methoxyphenyl)-1-[1-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carbonyl]piperidin-4-yl]ethyl]-N,3-dimethylbutanamide has a molecular weight of 488.70 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-methoxyphenyl)-1-[1-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carbonyl]piperidin-4-yl]ethyl]-N,3-dimethylbutanamide is sourced from PubChem (CID 45169108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).