N-carbamoyl-2-[(3-methyl-2-pyridinyl)amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanamide

C25H38N4O2S — CID 123363161

About N-carbamoyl-2-[(3-methyl-2-pyridinyl)amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanamide

N-carbamoyl-2-[(3-methyl-2-pyridinyl)amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanamide (PubChem CID 123363161) has the molecular formula C25H38N4O2S and a molecular weight of 458.67 g/mol. Its IUPAC name is N-carbamoyl-2-[(3-methyl-2-pyridinyl)amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanamide.

Molecular Properties

• Compound Name: N-carbamoyl-2-[(3-methyl-2-pyridinyl)amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanamide
• PubChem CID: 123363161
• Molecular Formula: C25H38N4O2S
• Molecular Weight: 458.67 g/mol
• Exact Mass: 458.27
• IUPAC Name: N-carbamoyl-2-[(3-methyl-2-pyridinyl)amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanamide
• SMILES: CC(C)=CCCC(C)=CCCC(C)=CCSCC(Nc1ncccc1C)C(=O)NC(N)=O
• InChI: InChI=1S/C25H38N4O2S/c1-18(2)9-6-10-19(3)11-7-12-20(4)14-16-32-17-22(24(30)29-25(26)31)28-23-21(5)13-8-15-27-23/h8-9,11,13-15,22H,6-7,10,12,16-17H2,1-5H3,(H,27,28)(H3,26,29,30,31)
• InChIKey: BKIQLEXQHPGCNI-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 97.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.67
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-carbamoyl-2-[(3-methyl-2-pyridinyl)amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanamide?

The IUPAC name of N-carbamoyl-2-[(3-methyl-2-pyridinyl)amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanamide (CID 123363161) is N-carbamoyl-2-[(3-methyl-2-pyridinyl)amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanamide.

What is the SMILES notation for N-carbamoyl-2-[(3-methyl-2-pyridinyl)amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanamide?

The canonical SMILES for N-carbamoyl-2-[(3-methyl-2-pyridinyl)amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanamide is CC(C)=CCCC(C)=CCCC(C)=CCSCC(Nc1ncccc1C)C(=O)NC(N)=O.

What is the InChIKey of N-carbamoyl-2-[(3-methyl-2-pyridinyl)amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanamide?

The InChIKey is BKIQLEXQHPGCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O2S/c1-18(2)9-6-10-19(3)11-7-12-20(4)14-16-32-17-22(24(30)29-25(26)31)28-23-21(5)13-8-15-27-23/h8-9,11,13-15,22H,6-7,10,12,16-17H2,1-5H3,(H,27,28)(H3,26,29,30,31).

What are the key properties of N-carbamoyl-2-[(3-methyl-2-pyridinyl)amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanamide?

N-carbamoyl-2-[(3-methyl-2-pyridinyl)amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanamide has a molecular weight of 458.67 g/mol, XLogP of 5.52, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-carbamoyl-2-[(3-methyl-2-pyridinyl)amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanamide is sourced from PubChem (CID 123363161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).