3-(1,3-benzodioxol-5-yl)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]prop-2-ynamide

C17H16N2O3S — CID 71969307

IUPAC3-(1,3-benzodioxol-5-yl)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]prop-2-ynamide
SMILESCCc1cnc(CCNC(=O)C#Cc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C17H16N2O3S/c1-2-13-10-19-17(23-13)7-8-18-16(20)6-4-12-3-5-14-15(9-12)22-11-21-14/h3,5,9-10H,2,7-8,11H2,1H3,(H,18,20)
InChIKeyGGTMKRSKZOYUIV-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.14
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]prop-2-ynamide

3-(1,3-benzodioxol-5-yl)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]prop-2-ynamide (PubChem CID 71969307) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]prop-2-ynamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]prop-2-ynamide
PubChem CID71969307
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]prop-2-ynamide
SMILESCCc1cnc(CCNC(=O)C#Cc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C17H16N2O3S/c1-2-13-10-19-17(23-13)7-8-18-16(20)6-4-12-3-5-14-15(9-12)22-11-21-14/h3,5,9-10H,2,7-8,11H2,1H3,(H,18,20)
InChIKeyGGTMKRSKZOYUIV-UHFFFAOYSA-N
XLogP2.14
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1,2-dimethylguanidine
CID 111517855
4-cyano-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]benzamide
CID 71994048
(2R)-2-amino-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]propanamide;dihydrochloride
CID 119896002
(3S)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 96568187
1-cyclopropyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-(2-hydroxyethyl)urea
CID 111508866
5-[2-(5-ethyl-1,3-thiazol-2-yl)ethylcarbamoyl]pyrazine-2-carboxylic acid
CID 120685817
3-(1,3-benzodioxol-5-yl)-N-[[3-(methoxymethyl)phenyl]methyl]prop-2-ynamide
CID 122144634
N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(1-hydroxycyclopentyl)acetamide
CID 111540672
N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 138026320
N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methylpyrrole-2-carboxamide
CID 71994022
N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]methanesulfonamide
CID 71997185
4-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]benzonitrile
CID 133325866

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]prop-2-ynamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]prop-2-ynamide (CID 71969307) is 3-(1,3-benzodioxol-5-yl)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]prop-2-ynamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]prop-2-ynamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]prop-2-ynamide is CCc1cnc(CCNC(=O)C#Cc2ccc3c(c2)OCO3)s1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]prop-2-ynamide?
The InChIKey is GGTMKRSKZOYUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-2-13-10-19-17(23-13)7-8-18-16(20)6-4-12-3-5-14-15(9-12)22-11-21-14/h3,5,9-10H,2,7-8,11H2,1H3,(H,18,20).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]prop-2-ynamide?
3-(1,3-benzodioxol-5-yl)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]prop-2-ynamide has a molecular weight of 328.39 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]prop-2-ynamide is sourced from PubChem (CID 71969307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).