1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(5-methyl-1-phenyltriazol-4-yl)ethanone

C18H25N5O — CID 125135379

IUPAC1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(5-methyl-1-phenyltriazol-4-yl)ethanone
SMILESCc1c(CC(=O)N2CCC[C@H]([C@H](C)N)C2)nnn1-c1ccccc1
InChIInChI=1S/C18H25N5O/c1-13(19)15-7-6-10-22(12-15)18(24)11-17-14(2)23(21-20-17)16-8-4-3-5-9-16/h3-5,8-9,13,15H,6-7,10-12,19H2,1-2H3/t13-,15-/m0/s1
InChIKeyKNICRSHLXKVXIC-ZFWWWQNUSA-N
MW327.43 g/mol
LogP1.70
Rot. Bonds4

About 1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(5-methyl-1-phenyltriazol-4-yl)ethanone

1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(5-methyl-1-phenyltriazol-4-yl)ethanone (PubChem CID 125135379) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is 1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(5-methyl-1-phenyltriazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(5-methyl-1-phenyltriazol-4-yl)ethanone
PubChem CID125135379
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(5-methyl-1-phenyltriazol-4-yl)ethanone
SMILESCc1c(CC(=O)N2CCC[C@H]([C@H](C)N)C2)nnn1-c1ccccc1
InChIInChI=1S/C18H25N5O/c1-13(19)15-7-6-10-22(12-15)18(24)11-17-14(2)23(21-20-17)16-8-4-3-5-9-16/h3-5,8-9,13,15H,6-7,10-12,19H2,1-2H3/t13-,15-/m0/s1
InChIKeyKNICRSHLXKVXIC-ZFWWWQNUSA-N
XLogP1.70
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[5-methyl-1-(4-phenylphenyl)triazol-4-yl]methanone
CID 124691205
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-1-phenyltriazol-4-yl)ethanone
CID 119540826
2-[(2R)-4-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]morpholin-2-yl]acetic acid
CID 125132186
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone
CID 119595105
N-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-2-phenylacetamide;hydrochloride
CID 119593240
(3R)-3-methyl-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]piperidine-3-carboxylic acid
CID 129470085
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2,4-dimethylquinolin-3-yl)ethanone;dihydrochloride
CID 119594325
1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one
CID 124592278
1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one
CID 124592280
1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3-bromophenyl)ethanone
CID 95357592
1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3-bromophenyl)ethanone
CID 95357594
1-[(2R)-2,4-dimethylpiperazin-1-yl]-2-(5-methyl-1-phenyltriazol-4-yl)ethanone
CID 97066772

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(5-methyl-1-phenyltriazol-4-yl)ethanone?
The IUPAC name of 1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(5-methyl-1-phenyltriazol-4-yl)ethanone (CID 125135379) is 1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(5-methyl-1-phenyltriazol-4-yl)ethanone.
What is the SMILES notation for 1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(5-methyl-1-phenyltriazol-4-yl)ethanone?
The canonical SMILES for 1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(5-methyl-1-phenyltriazol-4-yl)ethanone is Cc1c(CC(=O)N2CCC[C@H]([C@H](C)N)C2)nnn1-c1ccccc1.
What is the InChIKey of 1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(5-methyl-1-phenyltriazol-4-yl)ethanone?
The InChIKey is KNICRSHLXKVXIC-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H25N5O/c1-13(19)15-7-6-10-22(12-15)18(24)11-17-14(2)23(21-20-17)16-8-4-3-5-9-16/h3-5,8-9,13,15H,6-7,10-12,19H2,1-2H3/t13-,15-/m0/s1.
What are the key properties of 1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(5-methyl-1-phenyltriazol-4-yl)ethanone?
1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(5-methyl-1-phenyltriazol-4-yl)ethanone has a molecular weight of 327.43 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(5-methyl-1-phenyltriazol-4-yl)ethanone is sourced from PubChem (CID 125135379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).