methyl (2S)-3-phenyl-2-[[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]amino]propanoate

C20H27N5O3 — CID 25366336

IUPACmethyl (2S)-3-phenyl-2-[[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cn(CCN2CCCCC2)nn1
InChIInChI=1S/C20H27N5O3/c1-28-20(27)17(14-16-8-4-2-5-9-16)21-19(26)18-15-25(23-22-18)13-12-24-10-6-3-7-11-24/h2,4-5,8-9,15,17H,3,6-7,10-14H2,1H3,(H,21,26)/t17-/m0/s1
InChIKeyOCBAGSRGHXYHGP-KRWDZBQOSA-N
MW385.47 g/mol
LogP1.28
Rot. Bonds8

About methyl (2S)-3-phenyl-2-[[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]amino]propanoate

methyl (2S)-3-phenyl-2-[[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]amino]propanoate (PubChem CID 25366336) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is methyl (2S)-3-phenyl-2-[[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-phenyl-2-[[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]amino]propanoate
PubChem CID25366336
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Namemethyl (2S)-3-phenyl-2-[[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cn(CCN2CCCCC2)nn1
InChIInChI=1S/C20H27N5O3/c1-28-20(27)17(14-16-8-4-2-5-9-16)21-19(26)18-15-25(23-22-18)13-12-24-10-6-3-7-11-24/h2,4-5,8-9,15,17H,3,6-7,10-14H2,1H3,(H,21,26)/t17-/m0/s1
InChIKeyOCBAGSRGHXYHGP-KRWDZBQOSA-N
XLogP1.28
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2S)-2-[[1-[(2,6-difluorophenyl)methyl]triazole-4-carbonyl]amino]-3-phenylpropanoate
CID 42557640
N-[1-(4-fluorophenyl)propyl]-1-(2-piperidin-1-ylethyl)triazole-4-carboxamide
CID 45190940
1-[2-[4-[1-(2-methoxyphenyl)propan-2-yl]piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
CID 45229473
1-[2-[4-(cyclohexylmethyl)piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
CID 45218907
1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]triazole-4-carbohydrazide
CID 55214791
1-[2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
CID 26337994
N-[2-(1-phenylpyrazol-4-yl)ethyl]-1-(2-piperidin-1-ylethyl)triazole-4-carboxamide
CID 25460286
methyl 3-phenyl-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]propanoate
CID 139229794
methyl 2-[[2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]acetyl]amino]-3-phenylpropanoate
CID 42923933
1-[2-[4-[3-(2-methoxyphenyl)prop-2-enyl]piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
CID 85479677
methyl 3-phenyl-2-(1,3-thiazole-4-carbonylamino)propanoate
CID 63050089
methyl (2S)-2-[(1-benzylpyrazole-4-carbonyl)amino]-3-phenylpropanoate
CID 27228320

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-phenyl-2-[[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-phenyl-2-[[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]amino]propanoate (CID 25366336) is methyl (2S)-3-phenyl-2-[[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-phenyl-2-[[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-phenyl-2-[[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]amino]propanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cn(CCN2CCCCC2)nn1.
What is the InChIKey of methyl (2S)-3-phenyl-2-[[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]amino]propanoate?
The InChIKey is OCBAGSRGHXYHGP-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-28-20(27)17(14-16-8-4-2-5-9-16)21-19(26)18-15-25(23-22-18)13-12-24-10-6-3-7-11-24/h2,4-5,8-9,15,17H,3,6-7,10-14H2,1H3,(H,21,26)/t17-/m0/s1.
What are the key properties of methyl (2S)-3-phenyl-2-[[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]amino]propanoate?
methyl (2S)-3-phenyl-2-[[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]amino]propanoate has a molecular weight of 385.47 g/mol, XLogP of 1.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-phenyl-2-[[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]amino]propanoate is sourced from PubChem (CID 25366336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).