1-(1,3-benzodioxol-5-yl)-N-[(3-methylthiophen-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide

C18H18N2O4S — CID 134059665

IUPAC1-(1,3-benzodioxol-5-yl)-N-[(3-methylthiophen-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccsc1CNC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C18H18N2O4S/c1-11-4-5-25-16(11)8-19-18(22)12-6-17(21)20(9-12)13-2-3-14-15(7-13)24-10-23-14/h2-5,7,12H,6,8-10H2,1H3,(H,19,22)
InChIKeyPCMVRSDNZJYAJF-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.45
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-N-[(3-methylthiophen-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[(3-methylthiophen-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 134059665) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[(3-methylthiophen-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[(3-methylthiophen-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID134059665
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[(3-methylthiophen-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccsc1CNC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C18H18N2O4S/c1-11-4-5-25-16(11)8-19-18(22)12-6-17(21)20(9-12)13-2-3-14-15(7-13)24-10-23-14/h2-5,7,12H,6,8-10H2,1H3,(H,19,22)
InChIKeyPCMVRSDNZJYAJF-UHFFFAOYSA-N
XLogP2.45
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 84503527
1-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 55595685
1-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 108803813
1-(2-chlorophenyl)-N-[(3-methylthiophen-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 134056510
1-(1,3-benzodioxol-5-yl)-5-oxo-N-pentylpyrrolidine-3-carboxamide
CID 84503542
(3R)-1-(1,3-benzodioxol-5-yl)-N-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 31965632
(3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 94045971
1-(1,3-benzodioxol-5-yl)-5-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 47024223
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120643
1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbohydrazide
CID 75366107
1-(1,3-benzodioxol-5-yl)-N-[[2-(methanesulfonamido)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 55711472
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 2640232

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(3-methylthiophen-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(3-methylthiophen-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide (CID 134059665) is 1-(1,3-benzodioxol-5-yl)-N-[(3-methylthiophen-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[(3-methylthiophen-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[(3-methylthiophen-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide is Cc1ccsc1CNC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[(3-methylthiophen-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is PCMVRSDNZJYAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-11-4-5-25-16(11)8-19-18(22)12-6-17(21)20(9-12)13-2-3-14-15(7-13)24-10-23-14/h2-5,7,12H,6,8-10H2,1H3,(H,19,22).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[(3-methylthiophen-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-[(3-methylthiophen-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 358.42 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[(3-methylthiophen-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 134059665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).