2-[(4-benzylpiperazin-1-yl)methyl]-N-(cyclopropylmethyl)-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide

C25H34N4O3 — CID 45190486

IUPAC2-[(4-benzylpiperazin-1-yl)methyl]-N-(cyclopropylmethyl)-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
SMILESO=C(c1coc(CN2CCN(Cc3ccccc3)CC2)n1)N(CC1CC1)CC1CCCO1
InChIInChI=1S/C25H34N4O3/c30-25(29(16-21-8-9-21)17-22-7-4-14-31-22)23-19-32-24(26-23)18-28-12-10-27(11-13-28)15-20-5-2-1-3-6-20/h1-3,5-6,19,21-22H,4,7-18H2
InChIKeyYMLRFKPAUBVQFC-UHFFFAOYSA-N
MW438.57 g/mol
LogP3.02
Rot. Bonds9

About 2-[(4-benzylpiperazin-1-yl)methyl]-N-(cyclopropylmethyl)-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide

2-[(4-benzylpiperazin-1-yl)methyl]-N-(cyclopropylmethyl)-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide (PubChem CID 45190486) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is 2-[(4-benzylpiperazin-1-yl)methyl]-N-(cyclopropylmethyl)-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[(4-benzylpiperazin-1-yl)methyl]-N-(cyclopropylmethyl)-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
PubChem CID45190486
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Name2-[(4-benzylpiperazin-1-yl)methyl]-N-(cyclopropylmethyl)-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
SMILESO=C(c1coc(CN2CCN(Cc3ccccc3)CC2)n1)N(CC1CC1)CC1CCCO1
InChIInChI=1S/C25H34N4O3/c30-25(29(16-21-8-9-21)17-22-7-4-14-31-22)23-19-32-24(26-23)18-28-12-10-27(11-13-28)15-20-5-2-1-3-6-20/h1-3,5-6,19,21-22H,4,7-18H2
InChIKeyYMLRFKPAUBVQFC-UHFFFAOYSA-N
XLogP3.02
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-benzylpiperazin-1-yl)methyl]-N-(cyclopropylmethyl)-1,3-oxazole-4-carboxamide
CID 42856210
2-benzyl-N-(cyclobutylmethyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide
CID 96571936
2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42856182
N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 42214950
[2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methanone
CID 56722454
5-methyl-N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)pyrazine-2-carboxamide
CID 45221593
5-cyclopropyl-N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1H-pyrazole-3-carboxamide
CID 42529334
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazole-5-carboxamide
CID 97280461
N-(cyclobutylmethyl)-N-(oxolan-2-ylmethyl)-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
CID 131933924
N-benzyl-N-methyl-2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 42856415
N-(cyclobutylmethyl)-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide
CID 95225190
3-methyl-N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 45203929

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzylpiperazin-1-yl)methyl]-N-(cyclopropylmethyl)-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[(4-benzylpiperazin-1-yl)methyl]-N-(cyclopropylmethyl)-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide (CID 45190486) is 2-[(4-benzylpiperazin-1-yl)methyl]-N-(cyclopropylmethyl)-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[(4-benzylpiperazin-1-yl)methyl]-N-(cyclopropylmethyl)-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[(4-benzylpiperazin-1-yl)methyl]-N-(cyclopropylmethyl)-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide is O=C(c1coc(CN2CCN(Cc3ccccc3)CC2)n1)N(CC1CC1)CC1CCCO1.
What is the InChIKey of 2-[(4-benzylpiperazin-1-yl)methyl]-N-(cyclopropylmethyl)-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is YMLRFKPAUBVQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3/c30-25(29(16-21-8-9-21)17-22-7-4-14-31-22)23-19-32-24(26-23)18-28-12-10-27(11-13-28)15-20-5-2-1-3-6-20/h1-3,5-6,19,21-22H,4,7-18H2.
What are the key properties of 2-[(4-benzylpiperazin-1-yl)methyl]-N-(cyclopropylmethyl)-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide?
2-[(4-benzylpiperazin-1-yl)methyl]-N-(cyclopropylmethyl)-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 438.57 g/mol, XLogP of 3.02, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzylpiperazin-1-yl)methyl]-N-(cyclopropylmethyl)-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 45190486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).