(3S)-1-ethyl-3-methyl-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]piperidine-3-carboxamide

C20H29N5O — CID 97195270

IUPAC(3S)-1-ethyl-3-methyl-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]piperidine-3-carboxamide
SMILESCCN1CCC[C@](C)(C(=O)NCc2nncn2CCc2ccccc2)C1
InChIInChI=1S/C20H29N5O/c1-3-24-12-7-11-20(2,15-24)19(26)21-14-18-23-22-16-25(18)13-10-17-8-5-4-6-9-17/h4-6,8-9,16H,3,7,10-15H2,1-2H3,(H,21,26)/t20-/m0/s1
InChIKeyIOCTXVWFGZJIFP-FQEVSTJZSA-N
MW355.49 g/mol
LogP2.26
Rot. Bonds7

About (3S)-1-ethyl-3-methyl-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]piperidine-3-carboxamide

(3S)-1-ethyl-3-methyl-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]piperidine-3-carboxamide (PubChem CID 97195270) has the molecular formula C20H29N5O and a molecular weight of 355.49 g/mol. Its IUPAC name is (3S)-1-ethyl-3-methyl-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-ethyl-3-methyl-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]piperidine-3-carboxamide
PubChem CID97195270
Molecular FormulaC20H29N5O
Molecular Weight355.49 g/mol
Exact Mass355.24
IUPAC Name(3S)-1-ethyl-3-methyl-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]piperidine-3-carboxamide
SMILESCCN1CCC[C@](C)(C(=O)NCc2nncn2CCc2ccccc2)C1
InChIInChI=1S/C20H29N5O/c1-3-24-12-7-11-20(2,15-24)19(26)21-14-18-23-22-16-25(18)13-10-17-8-5-4-6-9-17/h4-6,8-9,16H,3,7,10-15H2,1-2H3,(H,21,26)/t20-/m0/s1
InChIKeyIOCTXVWFGZJIFP-FQEVSTJZSA-N
XLogP2.26
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-1-(3,4-difluorobenzyl)-3-(5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-3-oxopropylamine hydrochloride
CID 9966883
(1R)-1-(3,4-difluorobenzyl)-3-(3-ethyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-3-oxopropylamine hydrochloride
CID 10132535
(1R)-3-(5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-3-oxo-1-(2,4,5-trifluorobenzyl)propylamine hydrochloride
CID 11441300
N-[(1S)-3-[4-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-1-piperidyl]-1-phenyl-butyl]cyclobutanecarboxamide
CID 42623163
N-((1S)-3-(4-(3,5-dimethyl-4H-1,2,4-triazol-4-yl)piperidin-1-yl)-1-phenylbutyl)cyclobutanecarboxamide
CID 44590230
(3R)-3-amino-4-(3,4-difluorophenyl)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one;hydrochloride
CID 23644660
(3R)-3-amino-4-(3,4-difluorophenyl)-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one;hydrochloride
CID 23645410
(3R)-3-amino-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
CID 23645411
(S)-N-(3-(4-(3,5-dimethyl-4H-1,2,4-triazol-4-yl)piperidin-1-yl)-1-phenylpropyl)cyclobutanecarboxamide
CID 44415784
(R)-3-amino-1-(3-ethyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 44431217
(R)-3-amino-1-(5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 44444344
2-cyclopropyl-N-[(1S)-3-[4-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-1-piperidyl]-1-phenyl-butyl]acetamide
CID 44564886

Frequently Asked Questions

What is the IUPAC name of (3S)-1-ethyl-3-methyl-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-ethyl-3-methyl-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]piperidine-3-carboxamide (CID 97195270) is (3S)-1-ethyl-3-methyl-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-ethyl-3-methyl-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-ethyl-3-methyl-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]piperidine-3-carboxamide is CCN1CCC[C@](C)(C(=O)NCc2nncn2CCc2ccccc2)C1.
What is the InChIKey of (3S)-1-ethyl-3-methyl-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]piperidine-3-carboxamide?
The InChIKey is IOCTXVWFGZJIFP-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H29N5O/c1-3-24-12-7-11-20(2,15-24)19(26)21-14-18-23-22-16-25(18)13-10-17-8-5-4-6-9-17/h4-6,8-9,16H,3,7,10-15H2,1-2H3,(H,21,26)/t20-/m0/s1.
What are the key properties of (3S)-1-ethyl-3-methyl-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]piperidine-3-carboxamide?
(3S)-1-ethyl-3-methyl-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]piperidine-3-carboxamide has a molecular weight of 355.49 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-ethyl-3-methyl-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 97195270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).