(Z)-N-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-5-(propan-2-ylsulfinylamino)-2-prop-2-enylpent-3-enamide

C18H27FN2O2S — CID 89214990

IUPAC(Z)-N-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-5-(propan-2-ylsulfinylamino)-2-prop-2-enylpent-3-enamide
SMILESC=CCC(/C=C\CNS(=O)C(C)C)C(=O)N/C(C=C)=C/C=C(\C)F
InChIInChI=1S/C18H27FN2O2S/c1-6-9-16(10-8-13-20-24(23)14(3)4)18(22)21-17(7-2)12-11-15(5)19/h6-8,10-12,14,16,20H,1-2,9,13H2,3-5H3,(H,21,22)/b10-8-,15-11+,17-12+
InChIKeyXHKNYQVBDLKFRH-RRBPVYJNSA-N
MW354.49 g/mol
LogP3.46
Rot. Bonds11

About (Z)-N-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-5-(propan-2-ylsulfinylamino)-2-prop-2-enylpent-3-enamide

(Z)-N-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-5-(propan-2-ylsulfinylamino)-2-prop-2-enylpent-3-enamide (PubChem CID 89214990) has the molecular formula C18H27FN2O2S and a molecular weight of 354.49 g/mol. Its IUPAC name is (Z)-N-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-5-(propan-2-ylsulfinylamino)-2-prop-2-enylpent-3-enamide.

Molecular Properties

Compound Name(Z)-N-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-5-(propan-2-ylsulfinylamino)-2-prop-2-enylpent-3-enamide
PubChem CID89214990
Molecular FormulaC18H27FN2O2S
Molecular Weight354.49 g/mol
Exact Mass354.18
IUPAC Name(Z)-N-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-5-(propan-2-ylsulfinylamino)-2-prop-2-enylpent-3-enamide
SMILESC=CCC(/C=C\CNS(=O)C(C)C)C(=O)N/C(C=C)=C/C=C(\C)F
InChIInChI=1S/C18H27FN2O2S/c1-6-9-16(10-8-13-20-24(23)14(3)4)18(22)21-17(7-2)12-11-15(5)19/h6-8,10-12,14,16,20H,1-2,9,13H2,3-5H3,(H,21,22)/b10-8-,15-11+,17-12+
InChIKeyXHKNYQVBDLKFRH-RRBPVYJNSA-N
XLogP3.46
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (Z)-N-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-5-(propan-2-ylsulfinylamino)-2-prop-2-enylpent-3-enamide with MolForge

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Related Compounds

5-(tert-butylsulfinylamino)-N-(5-fluorocyclohexa-1,3-dien-1-yl)pentanamide
CID 70892486
5-(tert-butylsulfinylamino)-N-(5-fluoro-5-methylcyclohexa-1,3-dien-1-yl)pentanamide
CID 71040417
4-(tert-butylsulfinylamino)-N-[(2E)-3,5-difluorohepta-2,6-dienyl]cyclohexa-2,4-diene-1-carboxamide
CID 89153790
(E)-5-(tert-butylsulfinylamino)-2-ethenyl-N-[6-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hex-4-enamide
CID 89154089
5-(propan-2-ylsulfonylamino)-N-[(3E,5Z)-7-(trifluoromethyl)octa-3,5,7-trien-4-yl]pentanamide
CID 89214862
(Z)-N-[(3Z)-6-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]-5-(propan-2-ylsulfonylamino)hept-3-enamide
CID 89214930
(4E,6Z)-5-(tert-butylsulfonylamino)-N-[(3E,5E)-2,6-difluorohepta-1,3,5-trien-4-yl]octa-4,6-dienamide
CID 89214946
4-(tert-butylsulfinylamino)-N-[(3E,5Z)-8,8,8-trifluoro-5-methylocta-3,5-dien-4-yl]cyclohexa-2,4-diene-1-carboxamide
CID 89214947
N-[(3E,5E)-7-amino-2,5-dimethyl-6-sulfanylhepta-1,3,5-trien-4-yl]-4-(propan-2-ylsulfonylamino)cyclohexa-2,4-diene-1-carboxamide
CID 89215099

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-5-(propan-2-ylsulfinylamino)-2-prop-2-enylpent-3-enamide?
The IUPAC name of (Z)-N-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-5-(propan-2-ylsulfinylamino)-2-prop-2-enylpent-3-enamide (CID 89214990) is (Z)-N-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-5-(propan-2-ylsulfinylamino)-2-prop-2-enylpent-3-enamide.
What is the SMILES notation for (Z)-N-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-5-(propan-2-ylsulfinylamino)-2-prop-2-enylpent-3-enamide?
The canonical SMILES for (Z)-N-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-5-(propan-2-ylsulfinylamino)-2-prop-2-enylpent-3-enamide is C=CCC(/C=C\CNS(=O)C(C)C)C(=O)N/C(C=C)=C/C=C(\C)F.
What is the InChIKey of (Z)-N-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-5-(propan-2-ylsulfinylamino)-2-prop-2-enylpent-3-enamide?
The InChIKey is XHKNYQVBDLKFRH-RRBPVYJNSA-N. The full InChI is InChI=1S/C18H27FN2O2S/c1-6-9-16(10-8-13-20-24(23)14(3)4)18(22)21-17(7-2)12-11-15(5)19/h6-8,10-12,14,16,20H,1-2,9,13H2,3-5H3,(H,21,22)/b10-8-,15-11+,17-12+.
What are the key properties of (Z)-N-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-5-(propan-2-ylsulfinylamino)-2-prop-2-enylpent-3-enamide?
(Z)-N-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-5-(propan-2-ylsulfinylamino)-2-prop-2-enylpent-3-enamide has a molecular weight of 354.49 g/mol, XLogP of 3.46, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-5-(propan-2-ylsulfinylamino)-2-prop-2-enylpent-3-enamide is sourced from PubChem (CID 89214990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).