(E)-3-(1,3-benzodioxol-5-yl)-N-[(3R)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]prop-2-enamide

C17H17N3O3S — CID 99875314

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[(3R)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N[C@@H]1CCN(c2nccs2)C1
InChIInChI=1S/C17H17N3O3S/c21-16(4-2-12-1-3-14-15(9-12)23-11-22-14)19-13-5-7-20(10-13)17-18-6-8-24-17/h1-4,6,8-9,13H,5,7,10-11H2,(H,19,21)/b4-2+/t13-/m1/s1
InChIKeyWDRCEFZMMBZSDF-CXLRFSCWSA-N
MW343.41 g/mol
LogP2.28
Rot. Bonds4

About (E)-3-(1,3-benzodioxol-5-yl)-N-[(3R)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[(3R)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]prop-2-enamide (PubChem CID 99875314) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[(3R)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[(3R)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]prop-2-enamide
PubChem CID99875314
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[(3R)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N[C@@H]1CCN(c2nccs2)C1
InChIInChI=1S/C17H17N3O3S/c21-16(4-2-12-1-3-14-15(9-12)23-11-22-14)19-13-5-7-20(10-13)17-18-6-8-24-17/h1-4,6,8-9,13H,5,7,10-11H2,(H,19,21)/b4-2+/t13-/m1/s1
InChIKeyWDRCEFZMMBZSDF-CXLRFSCWSA-N
XLogP2.28
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-cyclohexylprop-2-enamide
CID 692702
1-(1,3-benzodioxol-5-yl)-3-[1-(1,3-thiazol-2-yl)piperidin-4-yl]urea
CID 90597467
(E)-3-(1,3-benzodioxol-5-yl)-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 43389294
(E)-3-(1,3-benzodioxol-5-yl)-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)prop-2-enamide
CID 75480220
(E)-3-(1,3-benzodioxol-5-yl)-N-(4-pyrimidin-2-yloxycyclohexyl)prop-2-enamide
CID 90633289
(E)-N-cyclopentyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 26697363
(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(furan-3-carbonyl)piperidin-4-yl]prop-2-enamide
CID 38022111
(Z)-3-(1,3-benzodioxol-5-yl)-N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]prop-2-enamide
CID 7255637
1-phenyl-3-[(3R)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]urea
CID 99875460
(E)-N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide
CID 117054520
N-[1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]-9H-xanthene-9-carboxamide
CID 121144632
(Z)-3-(1,3-benzodioxol-5-yl)-N-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]prop-2-enamide
CID 7255555

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[(3R)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[(3R)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]prop-2-enamide (CID 99875314) is (E)-3-(1,3-benzodioxol-5-yl)-N-[(3R)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[(3R)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[(3R)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)N[C@@H]1CCN(c2nccs2)C1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[(3R)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]prop-2-enamide?
The InChIKey is WDRCEFZMMBZSDF-CXLRFSCWSA-N. The full InChI is InChI=1S/C17H17N3O3S/c21-16(4-2-12-1-3-14-15(9-12)23-11-22-14)19-13-5-7-20(10-13)17-18-6-8-24-17/h1-4,6,8-9,13H,5,7,10-11H2,(H,19,21)/b4-2+/t13-/m1/s1.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[(3R)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[(3R)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]prop-2-enamide has a molecular weight of 343.41 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[(3R)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 99875314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).