N-carbamoyl-2-[(5-fluoro-2-pyridinyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanamide

C24H35FN4O2S — CID 143849725

IUPACN-carbamoyl-2-[(5-fluoro-2-pyridinyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanamide
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(Nc1ccc(F)cn1)C(=O)NC(N)=O
InChIInChI=1S/C24H35FN4O2S/c1-17(2)7-5-8-18(3)9-6-10-19(4)13-14-32-16-21(23(30)29-24(26)31)28-22-12-11-20(25)15-27-22/h7,9,11-13,15,21H,5-6,8,10,14,16H2,1-4H3,(H,27,28)(H3,26,29,30,31)/b18-9+,19-13+
InChIKeyZJTKRXCEIYWLMJ-RPSHFMPKSA-N
MW462.64 g/mol
LogP5.35
Rot. Bonds13

About N-carbamoyl-2-[(5-fluoro-2-pyridinyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanamide

N-carbamoyl-2-[(5-fluoro-2-pyridinyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanamide (PubChem CID 143849725) has the molecular formula C24H35FN4O2S and a molecular weight of 462.64 g/mol. Its IUPAC name is N-carbamoyl-2-[(5-fluoro-2-pyridinyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-carbamoyl-2-[(5-fluoro-2-pyridinyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanamide
PubChem CID143849725
Molecular FormulaC24H35FN4O2S
Molecular Weight462.64 g/mol
Exact Mass462.25
IUPAC NameN-carbamoyl-2-[(5-fluoro-2-pyridinyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanamide
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(Nc1ccc(F)cn1)C(=O)NC(N)=O
InChIInChI=1S/C24H35FN4O2S/c1-17(2)7-5-8-18(3)9-6-10-19(4)13-14-32-16-21(23(30)29-24(26)31)28-22-12-11-20(25)15-27-22/h7,9,11-13,15,21H,5-6,8,10,14,16H2,1-4H3,(H,27,28)(H3,26,29,30,31)/b18-9+,19-13+
InChIKeyZJTKRXCEIYWLMJ-RPSHFMPKSA-N
XLogP5.35
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.64
LogP ≤ 55.35
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-[(5-fluoro-2-pyridinyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanamide?
The IUPAC name of N-carbamoyl-2-[(5-fluoro-2-pyridinyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanamide (CID 143849725) is N-carbamoyl-2-[(5-fluoro-2-pyridinyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanamide.
What is the SMILES notation for N-carbamoyl-2-[(5-fluoro-2-pyridinyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanamide?
The canonical SMILES for N-carbamoyl-2-[(5-fluoro-2-pyridinyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanamide is CC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(Nc1ccc(F)cn1)C(=O)NC(N)=O.
What is the InChIKey of N-carbamoyl-2-[(5-fluoro-2-pyridinyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanamide?
The InChIKey is ZJTKRXCEIYWLMJ-RPSHFMPKSA-N. The full InChI is InChI=1S/C24H35FN4O2S/c1-17(2)7-5-8-18(3)9-6-10-19(4)13-14-32-16-21(23(30)29-24(26)31)28-22-12-11-20(25)15-27-22/h7,9,11-13,15,21H,5-6,8,10,14,16H2,1-4H3,(H,27,28)(H3,26,29,30,31)/b18-9+,19-13+.
What are the key properties of N-carbamoyl-2-[(5-fluoro-2-pyridinyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanamide?
N-carbamoyl-2-[(5-fluoro-2-pyridinyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanamide has a molecular weight of 462.64 g/mol, XLogP of 5.35, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamoyl-2-[(5-fluoro-2-pyridinyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanamide is sourced from PubChem (CID 143849725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).