methyl 4-[[4-[4-(propan-2-ylcarbamoyl)triazol-1-yl]piperidin-1-yl]methyl]benzoate

C20H27N5O3 — CID 26352779

IUPACmethyl 4-[[4-[4-(propan-2-ylcarbamoyl)triazol-1-yl]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC(n3cc(C(=O)NC(C)C)nn3)CC2)cc1
InChIInChI=1S/C20H27N5O3/c1-14(2)21-19(26)18-13-25(23-22-18)17-8-10-24(11-9-17)12-15-4-6-16(7-5-15)20(27)28-3/h4-7,13-14,17H,8-12H2,1-3H3,(H,21,26)
InChIKeyOKQIODVEQXRRLC-UHFFFAOYSA-N
MW385.47 g/mol
LogP2.04
Rot. Bonds6

About methyl 4-[[4-[4-(propan-2-ylcarbamoyl)triazol-1-yl]piperidin-1-yl]methyl]benzoate

methyl 4-[[4-[4-(propan-2-ylcarbamoyl)triazol-1-yl]piperidin-1-yl]methyl]benzoate (PubChem CID 26352779) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is methyl 4-[[4-[4-(propan-2-ylcarbamoyl)triazol-1-yl]piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[4-(propan-2-ylcarbamoyl)triazol-1-yl]piperidin-1-yl]methyl]benzoate
PubChem CID26352779
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Namemethyl 4-[[4-[4-(propan-2-ylcarbamoyl)triazol-1-yl]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC(n3cc(C(=O)NC(C)C)nn3)CC2)cc1
InChIInChI=1S/C20H27N5O3/c1-14(2)21-19(26)18-13-25(23-22-18)17-8-10-24(11-9-17)12-15-4-6-16(7-5-15)20(27)28-3/h4-7,13-14,17H,8-12H2,1-3H3,(H,21,26)
InChIKeyOKQIODVEQXRRLC-UHFFFAOYSA-N
XLogP2.04
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[4-[4-(propan-2-ylcarbamoyl)triazol-1-yl]piperidin-1-yl]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-N-propan-2-yltriazole-4-carboxamide
CID 42238606
1-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide
CID 26326480
1-[1-(furan-3-ylmethyl)piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide
CID 26341086
methyl 4-[[3-[4-(diethylcarbamoyl)triazol-1-yl]piperidin-1-yl]methyl]benzoate
CID 45244526
N-(2-hydroxyethyl)-1-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]triazole-4-carboxamide
CID 26404892
1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-N-propan-2-yltriazole-4-carboxamide
CID 42192175
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
N-propan-2-yl-1-[(3S)-1-propylpiperidin-3-yl]triazole-4-carboxamide
CID 26343423
N-propan-2-yl-1-[(3R)-1-propylpiperidin-3-yl]triazole-4-carboxamide
CID 26343421
methyl 4-[(4-cyclopropylpiperazin-1-yl)methyl]benzoate
CID 61441365
methyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-[(4-methoxycarbonylphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 56854823
methyl 4-(thiomorpholin-4-ylmethyl)benzoate
CID 10106210

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[4-(propan-2-ylcarbamoyl)triazol-1-yl]piperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[4-(propan-2-ylcarbamoyl)triazol-1-yl]piperidin-1-yl]methyl]benzoate (CID 26352779) is methyl 4-[[4-[4-(propan-2-ylcarbamoyl)triazol-1-yl]piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[4-(propan-2-ylcarbamoyl)triazol-1-yl]piperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[4-(propan-2-ylcarbamoyl)triazol-1-yl]piperidin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCC(n3cc(C(=O)NC(C)C)nn3)CC2)cc1.
What is the InChIKey of methyl 4-[[4-[4-(propan-2-ylcarbamoyl)triazol-1-yl]piperidin-1-yl]methyl]benzoate?
The InChIKey is OKQIODVEQXRRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-14(2)21-19(26)18-13-25(23-22-18)17-8-10-24(11-9-17)12-15-4-6-16(7-5-15)20(27)28-3/h4-7,13-14,17H,8-12H2,1-3H3,(H,21,26).
What are the key properties of methyl 4-[[4-[4-(propan-2-ylcarbamoyl)triazol-1-yl]piperidin-1-yl]methyl]benzoate?
methyl 4-[[4-[4-(propan-2-ylcarbamoyl)triazol-1-yl]piperidin-1-yl]methyl]benzoate has a molecular weight of 385.47 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[4-(propan-2-ylcarbamoyl)triazol-1-yl]piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 26352779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).