1,1-dioxo-N-prop-2-enyl-N-[[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl]thiolan-3-amine

C20H27N3O5S — CID 45218828

IUPAC1,1-dioxo-N-prop-2-enyl-N-[[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl]thiolan-3-amine
SMILESC=CCN(Cc1cn[nH]c1-c1cc(OC)c(OC)c(OC)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H27N3O5S/c1-5-7-23(16-6-8-29(24,25)13-16)12-15-11-21-22-19(15)14-9-17(26-2)20(28-4)18(10-14)27-3/h5,9-11,16H,1,6-8,12-13H2,2-4H3,(H,21,22)
InChIKeyVVGXSAUNFMQEDZ-UHFFFAOYSA-N
MW421.52 g/mol
LogP2.28
Rot. Bonds9

About 1,1-dioxo-N-prop-2-enyl-N-[[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl]thiolan-3-amine

1,1-dioxo-N-prop-2-enyl-N-[[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl]thiolan-3-amine (PubChem CID 45218828) has the molecular formula C20H27N3O5S and a molecular weight of 421.52 g/mol. Its IUPAC name is 1,1-dioxo-N-prop-2-enyl-N-[[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl]thiolan-3-amine.

Molecular Properties

Compound Name1,1-dioxo-N-prop-2-enyl-N-[[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl]thiolan-3-amine
PubChem CID45218828
Molecular FormulaC20H27N3O5S
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC Name1,1-dioxo-N-prop-2-enyl-N-[[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl]thiolan-3-amine
SMILESC=CCN(Cc1cn[nH]c1-c1cc(OC)c(OC)c(OC)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H27N3O5S/c1-5-7-23(16-6-8-29(24,25)13-16)12-15-11-21-22-19(15)14-9-17(26-2)20(28-4)18(10-14)27-3/h5,9-11,16H,1,6-8,12-13H2,2-4H3,(H,21,22)
InChIKeyVVGXSAUNFMQEDZ-UHFFFAOYSA-N
XLogP2.28
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine
CID 45214672
(3R)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1,1-dioxo-N-prop-2-enylthiolan-3-amine
CID 95173693
N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1-[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methanamine
CID 42196356
3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methoxybenzaldehyde
CID 62017766
(E)-N-[(3R)-1,1-dioxothiolan-3-yl]-N',N'-dimethyl-3-(3,4,5-trimethoxyphenyl)prop-2-enehydrazide
CID 7614597
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]furan-2-carboxamide
CID 40643700
4-(3,4-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1H-pyrazole
CID 141185580
N-ethyl-N-[(5-methoxy-2H-indazol-3-yl)methyl]-1,1-dioxothiolan-3-amine
CID 70714676
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-3,4,5-trimethoxybenzamide
CID 98146821
5-[[[(3S)-1,1-dioxothiolan-3-yl]-prop-2-enylamino]methyl]-N-(2-methylphenyl)-1,3-thiazol-2-amine
CID 30936980
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-3,4,5-trimethoxybenzamide
CID 40871148
(3S)-1,1-dioxo-N-prop-2-enyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiolan-3-amine
CID 95628081

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-prop-2-enyl-N-[[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl]thiolan-3-amine?
The IUPAC name of 1,1-dioxo-N-prop-2-enyl-N-[[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl]thiolan-3-amine (CID 45218828) is 1,1-dioxo-N-prop-2-enyl-N-[[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl]thiolan-3-amine.
What is the SMILES notation for 1,1-dioxo-N-prop-2-enyl-N-[[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl]thiolan-3-amine?
The canonical SMILES for 1,1-dioxo-N-prop-2-enyl-N-[[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl]thiolan-3-amine is C=CCN(Cc1cn[nH]c1-c1cc(OC)c(OC)c(OC)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxo-N-prop-2-enyl-N-[[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl]thiolan-3-amine?
The InChIKey is VVGXSAUNFMQEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5S/c1-5-7-23(16-6-8-29(24,25)13-16)12-15-11-21-22-19(15)14-9-17(26-2)20(28-4)18(10-14)27-3/h5,9-11,16H,1,6-8,12-13H2,2-4H3,(H,21,22).
What are the key properties of 1,1-dioxo-N-prop-2-enyl-N-[[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl]thiolan-3-amine?
1,1-dioxo-N-prop-2-enyl-N-[[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl]thiolan-3-amine has a molecular weight of 421.52 g/mol, XLogP of 2.28, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-prop-2-enyl-N-[[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl]thiolan-3-amine is sourced from PubChem (CID 45218828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).