4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-sulfanylidene-1,3-thiazole-5-carboxamide

C14H15N3O3S2 — CID 665716

IUPAC4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESCCn1c(N)c(C(=O)NCc2ccc3c(c2)OCO3)sc1=S
InChIInChI=1S/C14H15N3O3S2/c1-2-17-12(15)11(22-14(17)21)13(18)16-6-8-3-4-9-10(5-8)20-7-19-9/h3-5H,2,6-7,15H2,1H3,(H,16,18)
InChIKeyZTGJWUHGCGIEIZ-UHFFFAOYSA-N
MW337.43 g/mol
LogP2.54
Rot. Bonds4

About 4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-sulfanylidene-1,3-thiazole-5-carboxamide

4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-sulfanylidene-1,3-thiazole-5-carboxamide (PubChem CID 665716) has the molecular formula C14H15N3O3S2 and a molecular weight of 337.43 g/mol. Its IUPAC name is 4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-sulfanylidene-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
PubChem CID665716
Molecular FormulaC14H15N3O3S2
Molecular Weight337.43 g/mol
Exact Mass337.06
IUPAC Name4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESCCn1c(N)c(C(=O)NCc2ccc3c(c2)OCO3)sc1=S
InChIInChI=1S/C14H15N3O3S2/c1-2-17-12(15)11(22-14(17)21)13(18)16-6-8-3-4-9-10(5-8)20-7-19-9/h3-5H,2,6-7,15H2,1H3,(H,16,18)
InChIKeyZTGJWUHGCGIEIZ-UHFFFAOYSA-N
XLogP2.54
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-hydroxy-6-propylpyrimidin-2-yl)sulfanyl]acetamide
CID 135509360
N-((2H-1,3-Benzodioxol-5-yl)methyl)ethanimidic acid
CID 290549
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] N-(4-methylpiperazin-1-yl)carbamodithioate
CID 137635478
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] N-(4-ethylpiperazin-1-yl)carbamodithioate
CID 137639460
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] N-piperidin-1-ylcarbamodithioate
CID 137642551
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] N-thiomorpholin-4-ylcarbamodithioate
CID 137662315
N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-[(4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]acetamide
CID 135402517
N-(1,3-benzodioxol-5-ylmethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)amine
CID 11277009
N-Benzo[1,3]dioxol-5-ylmethyl-2-benzylsulfanyl-acetamide
CID 673803
1-[(1,3-Benzodioxol-5-ylmethylamino)-sulfanylidenemethyl]-4-piperidinecarboxamide
CID 805047
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 2415597
1-(1,3-Benzodioxol-5-ylmethyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea
CID 2483550

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-sulfanylidene-1,3-thiazole-5-carboxamide (CID 665716) is 4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-sulfanylidene-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-sulfanylidene-1,3-thiazole-5-carboxamide is CCn1c(N)c(C(=O)NCc2ccc3c(c2)OCO3)sc1=S.
What is the InChIKey of 4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The InChIKey is ZTGJWUHGCGIEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S2/c1-2-17-12(15)11(22-14(17)21)13(18)16-6-8-3-4-9-10(5-8)20-7-19-9/h3-5H,2,6-7,15H2,1H3,(H,16,18).
What are the key properties of 4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-sulfanylidene-1,3-thiazole-5-carboxamide has a molecular weight of 337.43 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-sulfanylidene-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 665716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).