N-benzyl-1-[[1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide

C20H23N5OS — CID 171144048

IUPACN-benzyl-1-[[1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide
SMILESO=C(NCc1ccccc1)c1cn(CC2CCCN2Cc2ccsc2)nn1
InChIInChI=1S/C20H23N5OS/c26-20(21-11-16-5-2-1-3-6-16)19-14-25(23-22-19)13-18-7-4-9-24(18)12-17-8-10-27-15-17/h1-3,5-6,8,10,14-15,18H,4,7,9,11-13H2,(H,21,26)
InChIKeyFORMJKGLVJHHEM-UHFFFAOYSA-N
MW381.51 g/mol
LogP2.93
Rot. Bonds7

About N-benzyl-1-[[1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide

N-benzyl-1-[[1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide (PubChem CID 171144048) has the molecular formula C20H23N5OS and a molecular weight of 381.51 g/mol. Its IUPAC name is N-benzyl-1-[[1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[[1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide
PubChem CID171144048
Molecular FormulaC20H23N5OS
Molecular Weight381.51 g/mol
Exact Mass381.16
IUPAC NameN-benzyl-1-[[1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide
SMILESO=C(NCc1ccccc1)c1cn(CC2CCCN2Cc2ccsc2)nn1
InChIInChI=1S/C20H23N5OS/c26-20(21-11-16-5-2-1-3-6-16)19-14-25(23-22-19)13-18-7-4-9-24(18)12-17-8-10-27-15-17/h1-3,5-6,8,10,14-15,18H,4,7,9,11-13H2,(H,21,26)
InChIKeyFORMJKGLVJHHEM-UHFFFAOYSA-N
XLogP2.93
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171144124
N-benzyl-1-[[1-(3,4-difluorobenzoyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171144126
N-benzyl-1-[[1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171144050
N-benzyl-1-[[1-(2-ethoxybenzoyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171141330
N-benzyl-1-[[1-[2-(4-ethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171144142
N-benzyl-1-[[1-(1-ethyl-3-methylpyrazole-4-carbonyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171141327
1-[[1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]methyl]-N-cyclopentyltriazole-4-carboxamide
CID 171144200
1-[[1-(1H-indol-3-ylmethyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide
CID 171141392
N-benzyl-1-(2-(18F)fluoroethyl)triazole-4-carboxamide
CID 59757295
N-benzyl-1-[[1-(ethylcarbamoyl)-4-fluoropyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171148773
N-benzyl-1-[[4-fluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171148768
(2S)-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylic acid
CID 67253384

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[[1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide?
The IUPAC name of N-benzyl-1-[[1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide (CID 171144048) is N-benzyl-1-[[1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide.
What is the SMILES notation for N-benzyl-1-[[1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide?
The canonical SMILES for N-benzyl-1-[[1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide is O=C(NCc1ccccc1)c1cn(CC2CCCN2Cc2ccsc2)nn1.
What is the InChIKey of N-benzyl-1-[[1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide?
The InChIKey is FORMJKGLVJHHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS/c26-20(21-11-16-5-2-1-3-6-16)19-14-25(23-22-19)13-18-7-4-9-24(18)12-17-8-10-27-15-17/h1-3,5-6,8,10,14-15,18H,4,7,9,11-13H2,(H,21,26).
What are the key properties of N-benzyl-1-[[1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide?
N-benzyl-1-[[1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide has a molecular weight of 381.51 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[[1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 171144048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).