N-carbamoyl-2-[(4-methyl-2-pyridinyl)amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanamide

C25H38N4O2S — CID 123363688

IUPACN-carbamoyl-2-[(4-methyl-2-pyridinyl)amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanamide
SMILESCC(C)=CCCC(C)=CCCC(C)=CCSCC(Nc1cc(C)ccn1)C(=O)NC(N)=O
InChIInChI=1S/C25H38N4O2S/c1-18(2)8-6-9-19(3)10-7-11-20(4)13-15-32-17-22(24(30)29-25(26)31)28-23-16-21(5)12-14-27-23/h8,10,12-14,16,22H,6-7,9,11,15,17H2,1-5H3,(H,27,28)(H3,26,29,30,31)
InChIKeyBUCIEUGRBRBYCV-UHFFFAOYSA-N
MW458.67 g/mol
LogP5.52
Rot. Bonds13

About N-carbamoyl-2-[(4-methyl-2-pyridinyl)amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanamide

N-carbamoyl-2-[(4-methyl-2-pyridinyl)amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanamide (PubChem CID 123363688) has the molecular formula C25H38N4O2S and a molecular weight of 458.67 g/mol. Its IUPAC name is N-carbamoyl-2-[(4-methyl-2-pyridinyl)amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanamide.

Molecular Properties

Compound NameN-carbamoyl-2-[(4-methyl-2-pyridinyl)amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanamide
PubChem CID123363688
Molecular FormulaC25H38N4O2S
Molecular Weight458.67 g/mol
Exact Mass458.27
IUPAC NameN-carbamoyl-2-[(4-methyl-2-pyridinyl)amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanamide
SMILESCC(C)=CCCC(C)=CCCC(C)=CCSCC(Nc1cc(C)ccn1)C(=O)NC(N)=O
InChIInChI=1S/C25H38N4O2S/c1-18(2)8-6-9-19(3)10-7-11-20(4)13-15-32-17-22(24(30)29-25(26)31)28-23-16-21(5)12-14-27-23/h8,10,12-14,16,22H,6-7,9,11,15,17H2,1-5H3,(H,27,28)(H3,26,29,30,31)
InChIKeyBUCIEUGRBRBYCV-UHFFFAOYSA-N
XLogP5.52
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.67
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-carbamoyl-2-[(4-methyl-2-pyridinyl)amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanamide?
The IUPAC name of N-carbamoyl-2-[(4-methyl-2-pyridinyl)amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanamide (CID 123363688) is N-carbamoyl-2-[(4-methyl-2-pyridinyl)amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanamide.
What is the SMILES notation for N-carbamoyl-2-[(4-methyl-2-pyridinyl)amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanamide?
The canonical SMILES for N-carbamoyl-2-[(4-methyl-2-pyridinyl)amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanamide is CC(C)=CCCC(C)=CCCC(C)=CCSCC(Nc1cc(C)ccn1)C(=O)NC(N)=O.
What is the InChIKey of N-carbamoyl-2-[(4-methyl-2-pyridinyl)amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanamide?
The InChIKey is BUCIEUGRBRBYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O2S/c1-18(2)8-6-9-19(3)10-7-11-20(4)13-15-32-17-22(24(30)29-25(26)31)28-23-16-21(5)12-14-27-23/h8,10,12-14,16,22H,6-7,9,11,15,17H2,1-5H3,(H,27,28)(H3,26,29,30,31).
What are the key properties of N-carbamoyl-2-[(4-methyl-2-pyridinyl)amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanamide?
N-carbamoyl-2-[(4-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-[(4-methyl-2-pyridinyl)amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanamide is sourced from PubChem (CID 123363688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).