N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-5-sulfanylbenzamide

C15H22N2OS — CID 107023461

IUPACN-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-5-sulfanylbenzamide
SMILESCCN1CCC(CNC(=O)c2cc(S)ccc2C)C1
InChIInChI=1S/C15H22N2OS/c1-3-17-7-6-12(10-17)9-16-15(18)14-8-13(19)5-4-11(14)2/h4-5,8,12,19H,3,6-7,9-10H2,1-2H3,(H,16,18)
InChIKeyYIWQRGITXHWISB-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.36
Rot. Bonds4

About N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-5-sulfanylbenzamide

N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-5-sulfanylbenzamide (PubChem CID 107023461) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-5-sulfanylbenzamide.

Molecular Properties

Compound NameN-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-5-sulfanylbenzamide
PubChem CID107023461
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC NameN-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-5-sulfanylbenzamide
SMILESCCN1CCC(CNC(=O)c2cc(S)ccc2C)C1
InChIInChI=1S/C15H22N2OS/c1-3-17-7-6-12(10-17)9-16-15(18)14-8-13(19)5-4-11(14)2/h4-5,8,12,19H,3,6-7,9-10H2,1-2H3,(H,16,18)
InChIKeyYIWQRGITXHWISB-UHFFFAOYSA-N
XLogP2.36
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-amino-5-bromo-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylbenzamide
CID 107872280
N-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-5-sulfanylbenzamide
CID 107028005
2-(ethylamino)-N-[(1-ethylpyrrolidin-3-yl)methyl]benzamide
CID 62180742
N-[(1-ethylpyrrolidin-3-yl)methyl]-4-hydrazinyl-3-methylbenzamide
CID 63212001
2-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-nitrobenzamide
CID 63737968
5-amino-2-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]benzamide;dihydrochloride
CID 120645543
N-[(1-ethylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide
CID 61242837
5-bromo-N-[(1-ethylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide
CID 61077226
4-bromo-N-[(1-ethylpyrrolidin-3-yl)methyl]-3-hydroxybenzamide
CID 103872708
2-methyl-N-(3-pyrrolidin-1-ylpropyl)-5-sulfanylbenzamide
CID 107029176
6-[(1-ethylpyrrolidin-3-yl)methylcarbamoyl]pyridine-2-carboxylic acid
CID 60855368
3-amino-N-[(1-ethylpyrrolidin-3-yl)methyl]-2,6-difluorobenzamide
CID 79772808

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-5-sulfanylbenzamide?
The IUPAC name of N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-5-sulfanylbenzamide (CID 107023461) is N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-5-sulfanylbenzamide.
What is the SMILES notation for N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-5-sulfanylbenzamide?
The canonical SMILES for N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-5-sulfanylbenzamide is CCN1CCC(CNC(=O)c2cc(S)ccc2C)C1.
What is the InChIKey of N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-5-sulfanylbenzamide?
The InChIKey is YIWQRGITXHWISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-3-17-7-6-12(10-17)9-16-15(18)14-8-13(19)5-4-11(14)2/h4-5,8,12,19H,3,6-7,9-10H2,1-2H3,(H,16,18).
What are the key properties of N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-5-sulfanylbenzamide?
N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-5-sulfanylbenzamide has a molecular weight of 278.42 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-5-sulfanylbenzamide is sourced from PubChem (CID 107023461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).