2,2-dimethyl-N-[3-(3-methylthiophen-2-yl)phenyl]pyrrolidine-1-carboxamide

C18H22N2OS — CID 86887682

IUPAC2,2-dimethyl-N-[3-(3-methylthiophen-2-yl)phenyl]pyrrolidine-1-carboxamide
SMILESCc1ccsc1-c1cccc(NC(=O)N2CCCC2(C)C)c1
InChIInChI=1S/C18H22N2OS/c1-13-8-11-22-16(13)14-6-4-7-15(12-14)19-17(21)20-10-5-9-18(20,2)3/h4,6-8,11-12H,5,9-10H2,1-3H3,(H,19,21)
InChIKeyLMELAGPCOWWTGF-UHFFFAOYSA-N
MW314.45 g/mol
LogP5.13
Rot. Bonds2

About 2,2-dimethyl-N-[3-(3-methylthiophen-2-yl)phenyl]pyrrolidine-1-carboxamide

2,2-dimethyl-N-[3-(3-methylthiophen-2-yl)phenyl]pyrrolidine-1-carboxamide (PubChem CID 86887682) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is 2,2-dimethyl-N-[3-(3-methylthiophen-2-yl)phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[3-(3-methylthiophen-2-yl)phenyl]pyrrolidine-1-carboxamide
PubChem CID86887682
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name2,2-dimethyl-N-[3-(3-methylthiophen-2-yl)phenyl]pyrrolidine-1-carboxamide
SMILESCc1ccsc1-c1cccc(NC(=O)N2CCCC2(C)C)c1
InChIInChI=1S/C18H22N2OS/c1-13-8-11-22-16(13)14-6-4-7-15(12-14)19-17(21)20-10-5-9-18(20,2)3/h4,6-8,11-12H,5,9-10H2,1-3H3,(H,19,21)
InChIKeyLMELAGPCOWWTGF-UHFFFAOYSA-N
XLogP5.13
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.45
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[3-(3-methylthiophen-2-yl)phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of 2,2-dimethyl-N-[3-(3-methylthiophen-2-yl)phenyl]pyrrolidine-1-carboxamide (CID 86887682) is 2,2-dimethyl-N-[3-(3-methylthiophen-2-yl)phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 2,2-dimethyl-N-[3-(3-methylthiophen-2-yl)phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 2,2-dimethyl-N-[3-(3-methylthiophen-2-yl)phenyl]pyrrolidine-1-carboxamide is Cc1ccsc1-c1cccc(NC(=O)N2CCCC2(C)C)c1.
What is the InChIKey of 2,2-dimethyl-N-[3-(3-methylthiophen-2-yl)phenyl]pyrrolidine-1-carboxamide?
The InChIKey is LMELAGPCOWWTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-13-8-11-22-16(13)14-6-4-7-15(12-14)19-17(21)20-10-5-9-18(20,2)3/h4,6-8,11-12H,5,9-10H2,1-3H3,(H,19,21).
What are the key properties of 2,2-dimethyl-N-[3-(3-methylthiophen-2-yl)phenyl]pyrrolidine-1-carboxamide?
2,2-dimethyl-N-[3-(3-methylthiophen-2-yl)phenyl]pyrrolidine-1-carboxamide has a molecular weight of 314.45 g/mol, XLogP of 5.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[3-(3-methylthiophen-2-yl)phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 86887682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).