[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[5-methyl-1-(4-phenylphenyl)triazol-4-yl]methanone

C23H27N5O — CID 124691205

IUPAC[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[5-methyl-1-(4-phenylphenyl)triazol-4-yl]methanone
SMILESCc1c(C(=O)N2CCC[C@H]([C@H](C)N)C2)nnn1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H27N5O/c1-16(24)20-9-6-14-27(15-20)23(29)22-17(2)28(26-25-22)21-12-10-19(11-13-21)18-7-4-3-5-8-18/h3-5,7-8,10-13,16,20H,6,9,14-15,24H2,1-2H3/t16-,20-/m0/s1
InChIKeyVCIHPHRHSBJWEZ-JXFKEZNVSA-N
MW389.50 g/mol
LogP3.44
Rot. Bonds4

About [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[5-methyl-1-(4-phenylphenyl)triazol-4-yl]methanone

[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[5-methyl-1-(4-phenylphenyl)triazol-4-yl]methanone (PubChem CID 124691205) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[5-methyl-1-(4-phenylphenyl)triazol-4-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[5-methyl-1-(4-phenylphenyl)triazol-4-yl]methanone
PubChem CID124691205
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC Name[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[5-methyl-1-(4-phenylphenyl)triazol-4-yl]methanone
SMILESCc1c(C(=O)N2CCC[C@H]([C@H](C)N)C2)nnn1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H27N5O/c1-16(24)20-9-6-14-27(15-20)23(29)22-17(2)28(26-25-22)21-12-10-19(11-13-21)18-7-4-3-5-8-18/h3-5,7-8,10-13,16,20H,6,9,14-15,24H2,1-2H3/t16-,20-/m0/s1
InChIKeyVCIHPHRHSBJWEZ-JXFKEZNVSA-N
XLogP3.44
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(methylamino)piperidin-1-yl]-[5-methyl-1-(4-phenylphenyl)triazol-4-yl]methanone
CID 119491525
[3-(1-aminoethyl)piperidin-1-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazol-4-yl]methanone
CID 119593059
(3R)-1-[5-methyl-1-(4-phenylphenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 124697850
1-[5-methyl-1-(4-phenylphenyl)triazole-4-carbonyl]piperidine-4-carboxamide
CID 119125999
1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(5-methyl-1-phenyltriazol-4-yl)ethanone
CID 125135379
[3-(methylamino)piperidin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone
CID 119489808
[3-(1-aminoethyl)piperidin-1-yl]-(2-methyl-6-phenyl-3-pyridinyl)methanone
CID 119594584
[3-(1-aminoethyl)piperidin-1-yl]-[1-(3-chlorophenyl)-5-propyltriazol-4-yl]methanone;hydrochloride
CID 119594219
[3-(1-aminoethyl)piperidin-1-yl]-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methanone
CID 119595022
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone
CID 124690594
[3-(1-aminoethyl)piperidin-1-yl]-(1-benzyl-5-methylpyrazol-4-yl)methanone
CID 119596149
[3-(1-aminoethyl)piperidin-1-yl]-[2-(4-methylphenyl)quinolin-4-yl]methanone
CID 119594358

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[5-methyl-1-(4-phenylphenyl)triazol-4-yl]methanone?
The IUPAC name of [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[5-methyl-1-(4-phenylphenyl)triazol-4-yl]methanone (CID 124691205) is [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[5-methyl-1-(4-phenylphenyl)triazol-4-yl]methanone.
What is the SMILES notation for [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[5-methyl-1-(4-phenylphenyl)triazol-4-yl]methanone?
The canonical SMILES for [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[5-methyl-1-(4-phenylphenyl)triazol-4-yl]methanone is Cc1c(C(=O)N2CCC[C@H]([C@H](C)N)C2)nnn1-c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[5-methyl-1-(4-phenylphenyl)triazol-4-yl]methanone?
The InChIKey is VCIHPHRHSBJWEZ-JXFKEZNVSA-N. The full InChI is InChI=1S/C23H27N5O/c1-16(24)20-9-6-14-27(15-20)23(29)22-17(2)28(26-25-22)21-12-10-19(11-13-21)18-7-4-3-5-8-18/h3-5,7-8,10-13,16,20H,6,9,14-15,24H2,1-2H3/t16-,20-/m0/s1.
What are the key properties of [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[5-methyl-1-(4-phenylphenyl)triazol-4-yl]methanone?
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[5-methyl-1-(4-phenylphenyl)triazol-4-yl]methanone has a molecular weight of 389.50 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[5-methyl-1-(4-phenylphenyl)triazol-4-yl]methanone is sourced from PubChem (CID 124691205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).