(3S)-1-[(5-butylthiophen-2-yl)methyl]-N-ethylpyrrolidine-3-carboxamide

C16H26N2OS — CID 99961651

IUPAC(3S)-1-[(5-butylthiophen-2-yl)methyl]-N-ethylpyrrolidine-3-carboxamide
SMILESCCCCc1ccc(CN2CC[C@H](C(=O)NCC)C2)s1
InChIInChI=1S/C16H26N2OS/c1-3-5-6-14-7-8-15(20-14)12-18-10-9-13(11-18)16(19)17-4-2/h7-8,13H,3-6,9-12H2,1-2H3,(H,17,19)/t13-/m0/s1
InChIKeyGBSHVGXZPGHPHY-ZDUSSCGKSA-N
MW294.46 g/mol
LogP3.05
Rot. Bonds7

About (3S)-1-[(5-butylthiophen-2-yl)methyl]-N-ethylpyrrolidine-3-carboxamide

(3S)-1-[(5-butylthiophen-2-yl)methyl]-N-ethylpyrrolidine-3-carboxamide (PubChem CID 99961651) has the molecular formula C16H26N2OS and a molecular weight of 294.46 g/mol. Its IUPAC name is (3S)-1-[(5-butylthiophen-2-yl)methyl]-N-ethylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(5-butylthiophen-2-yl)methyl]-N-ethylpyrrolidine-3-carboxamide
PubChem CID99961651
Molecular FormulaC16H26N2OS
Molecular Weight294.46 g/mol
Exact Mass294.18
IUPAC Name(3S)-1-[(5-butylthiophen-2-yl)methyl]-N-ethylpyrrolidine-3-carboxamide
SMILESCCCCc1ccc(CN2CC[C@H](C(=O)NCC)C2)s1
InChIInChI=1S/C16H26N2OS/c1-3-5-6-14-7-8-15(20-14)12-18-10-9-13(11-18)16(19)17-4-2/h7-8,13H,3-6,9-12H2,1-2H3,(H,17,19)/t13-/m0/s1
InChIKeyGBSHVGXZPGHPHY-ZDUSSCGKSA-N
XLogP3.05
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(5-butylthiophen-2-yl)methyl]-2-(trifluoromethyl)morpholine
CID 56871312
1-[(5-bromothiophen-2-yl)methyl]-N-methylpiperidine-4-carboxamide
CID 48542178
N-decyl-1-[[4-[[3-(decylcarbamoyl)piperidin-1-yl]methyl]phenyl]methyl]piperidine-3-carboxamide;hydrobromide
CID 67872963
(3R)-N-ethyl-1-[(6-methyl-4-oxo-1H-quinolin-2-yl)methyl]pyrrolidine-3-carboxamide
CID 124906654
N-[[5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)thiophen-2-yl]methyl]ethanamine
CID 107556031
1-benzyl-N-pentylpiperidine-4-carboxamide
CID 45011479
(3R)-N-methyl-1-[(1-propylimidazol-2-yl)methyl]pyrrolidine-3-carboxamide
CID 99932022
1-[(5-fluorothiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 50896517
(3S)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-ethylpyrrolidine-3-carboxamide
CID 95212553
N-butyl-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 25249272
1-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 4044656
1-(2,6-dichlorophenyl)sulfonyl-N-ethylpiperidine-4-carboxamide
CID 40630200

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(5-butylthiophen-2-yl)methyl]-N-ethylpyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[(5-butylthiophen-2-yl)methyl]-N-ethylpyrrolidine-3-carboxamide (CID 99961651) is (3S)-1-[(5-butylthiophen-2-yl)methyl]-N-ethylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(5-butylthiophen-2-yl)methyl]-N-ethylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(5-butylthiophen-2-yl)methyl]-N-ethylpyrrolidine-3-carboxamide is CCCCc1ccc(CN2CC[C@H](C(=O)NCC)C2)s1.
What is the InChIKey of (3S)-1-[(5-butylthiophen-2-yl)methyl]-N-ethylpyrrolidine-3-carboxamide?
The InChIKey is GBSHVGXZPGHPHY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H26N2OS/c1-3-5-6-14-7-8-15(20-14)12-18-10-9-13(11-18)16(19)17-4-2/h7-8,13H,3-6,9-12H2,1-2H3,(H,17,19)/t13-/m0/s1.
What are the key properties of (3S)-1-[(5-butylthiophen-2-yl)methyl]-N-ethylpyrrolidine-3-carboxamide?
(3S)-1-[(5-butylthiophen-2-yl)methyl]-N-ethylpyrrolidine-3-carboxamide has a molecular weight of 294.46 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(5-butylthiophen-2-yl)methyl]-N-ethylpyrrolidine-3-carboxamide is sourced from PubChem (CID 99961651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).