(2Z,4E)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylhexa-2,4-dienamide

C13H21NO3S — CID 97449842

IUPAC(2Z,4E)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylhexa-2,4-dienamide
SMILESC/C=C/C=C\C(=O)N(CCC)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H21NO3S/c1-3-5-6-7-13(15)14(9-4-2)12-8-10-18(16,17)11-12/h3,5-7,12H,4,8-11H2,1-2H3/b5-3+,7-6-/t12-/m1/s1
InChIKeyPPZNNHLECWCHNH-CWOQAQHBSA-N
MW271.38 g/mol
LogP1.54
Rot. Bonds5

About (2Z,4E)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylhexa-2,4-dienamide

(2Z,4E)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylhexa-2,4-dienamide (PubChem CID 97449842) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is (2Z,4E)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylhexa-2,4-dienamide.

Molecular Properties

Compound Name(2Z,4E)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylhexa-2,4-dienamide
PubChem CID97449842
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name(2Z,4E)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylhexa-2,4-dienamide
SMILESC/C=C/C=C\C(=O)N(CCC)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H21NO3S/c1-3-5-6-7-13(15)14(9-4-2)12-8-10-18(16,17)11-12/h3,5-7,12H,4,8-11H2,1-2H3/b5-3+,7-6-/t12-/m1/s1
InChIKeyPPZNNHLECWCHNH-CWOQAQHBSA-N
XLogP1.54
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 3386590
3-[4-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 78771470
(E)-3-(5-bromothiophen-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 51144975
(E)-3-(3,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 51144965
3-(5-bromothiophen-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 74514886
3-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 78789206
N-(1,1-dioxothiolan-3-yl)-2-methyl-N-propylpropanamide
CID 86977043
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 3813491
N-[(3S)-1,1-dioxothiolan-3-yl]-2-methoxy-N-propylacetamide
CID 95586858
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 71962633
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)prop-2-enamide
CID 102603881
(1R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylcyclohex-3-ene-1-carboxamide
CID 95266358

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylhexa-2,4-dienamide?
The IUPAC name of (2Z,4E)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylhexa-2,4-dienamide (CID 97449842) is (2Z,4E)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylhexa-2,4-dienamide.
What is the SMILES notation for (2Z,4E)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylhexa-2,4-dienamide?
The canonical SMILES for (2Z,4E)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylhexa-2,4-dienamide is C/C=C/C=C\C(=O)N(CCC)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (2Z,4E)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylhexa-2,4-dienamide?
The InChIKey is PPZNNHLECWCHNH-CWOQAQHBSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-3-5-6-7-13(15)14(9-4-2)12-8-10-18(16,17)11-12/h3,5-7,12H,4,8-11H2,1-2H3/b5-3+,7-6-/t12-/m1/s1.
What are the key properties of (2Z,4E)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylhexa-2,4-dienamide?
(2Z,4E)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylhexa-2,4-dienamide has a molecular weight of 271.38 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylhexa-2,4-dienamide is sourced from PubChem (CID 97449842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).