[[4-(4-benzylpiperidine-1-carbonyl)-1,3-oxazole-2-carbonyl]-(3-phenylpropyl)carbamoyl]-(3-methylbutyl)carbamic acid

C33H40N4O6 — CID 91217377

IUPAC[[4-(4-benzylpiperidine-1-carbonyl)-1,3-oxazole-2-carbonyl]-(3-phenylpropyl)carbamoyl]-(3-methylbutyl)carbamic acid
SMILESCC(C)CCN(C(=O)O)C(=O)N(CCCc1ccccc1)C(=O)c1nc(C(=O)N2CCC(Cc3ccccc3)CC2)co1
InChIInChI=1S/C33H40N4O6/c1-24(2)15-21-37(33(41)42)32(40)36(18-9-14-25-10-5-3-6-11-25)31(39)29-34-28(23-43-29)30(38)35-19-16-27(17-20-35)22-26-12-7-4-8-13-26/h3-8,10-13,23-24,27H,9,14-22H2,1-2H3,(H,41,42)
InChIKeyJYDPDNWBTIGOML-UHFFFAOYSA-N
MW588.71 g/mol
LogP5.99
Rot. Bonds11

About [[4-(4-benzylpiperidine-1-carbonyl)-1,3-oxazole-2-carbonyl]-(3-phenylpropyl)carbamoyl]-(3-methylbutyl)carbamic acid

[[4-(4-benzylpiperidine-1-carbonyl)-1,3-oxazole-2-carbonyl]-(3-phenylpropyl)carbamoyl]-(3-methylbutyl)carbamic acid (PubChem CID 91217377) has the molecular formula C33H40N4O6 and a molecular weight of 588.71 g/mol. Its IUPAC name is [[4-(4-benzylpiperidine-1-carbonyl)-1,3-oxazole-2-carbonyl]-(3-phenylpropyl)carbamoyl]-(3-methylbutyl)carbamic acid.

Molecular Properties

Compound Name[[4-(4-benzylpiperidine-1-carbonyl)-1,3-oxazole-2-carbonyl]-(3-phenylpropyl)carbamoyl]-(3-methylbutyl)carbamic acid
PubChem CID91217377
Molecular FormulaC33H40N4O6
Molecular Weight588.71 g/mol
Exact Mass588.29
IUPAC Name[[4-(4-benzylpiperidine-1-carbonyl)-1,3-oxazole-2-carbonyl]-(3-phenylpropyl)carbamoyl]-(3-methylbutyl)carbamic acid
SMILESCC(C)CCN(C(=O)O)C(=O)N(CCCc1ccccc1)C(=O)c1nc(C(=O)N2CCC(Cc3ccccc3)CC2)co1
InChIInChI=1S/C33H40N4O6/c1-24(2)15-21-37(33(41)42)32(40)36(18-9-14-25-10-5-3-6-11-25)31(39)29-34-28(23-43-29)30(38)35-19-16-27(17-20-35)22-26-12-7-4-8-13-26/h3-8,10-13,23-24,27H,9,14-22H2,1-2H3,(H,41,42)
InChIKeyJYDPDNWBTIGOML-UHFFFAOYSA-N
XLogP5.99
TPSA124.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [[4-(4-benzylpiperidine-1-carbonyl)-1,3-oxazole-2-carbonyl]-(3-phenylpropyl)carbamoyl]-(3-methylbutyl)carbamic acid with MolForge

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Related Compounds

N-[4-(4-benzylpiperidine-1-carbonyl)-1,3-oxazol-2-yl]cyclopropanecarboxamide
CID 56765140
1-[4-[2-[(4-benzylpiperidin-1-yl)methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone
CID 46043550
[4-methyl-1-oxo-1-[[1-oxo-4-phenyl-1-[4-(piperidine-1-carbonyl)-1,3-oxazol-2-yl]butan-2-yl]amino]pentan-2-yl]carbamic acid
CID 91445442
(4-benzylpiperidin-1-yl)-[2-(3,4-dichlorophenyl)-1,3-oxazol-4-yl]methanone
CID 84557885
6-(4-benzylpiperidine-1-carbonyl)-N-propan-2-ylpyridine-2-carboxamide
CID 109093691
(4-benzylpiperidin-1-yl)-[2-[[4-(2-hydroxyhex-5-enyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
CID 42855971
[5-[benzyl(methyl)amino]-2-pyridinyl]-(4-benzylpiperidin-1-yl)methanone
CID 109189255
(4-benzylpiperidin-1-yl)-[5-(N-methylanilino)pyrazin-2-yl]methanone
CID 109288466
(4-benzylpiperidin-1-yl)-[5-(dipropylamino)pyrazin-2-yl]methanone
CID 109288460
(4-benzylpiperidin-1-yl)-[2-[butyl(methyl)amino]pyrimidin-4-yl]methanone
CID 109312199
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-benzylpiperidin-1-yl)methanone
CID 120616229
(4-benzylpiperidin-1-yl)-(2-methyl-4-propan-2-yl-1,3-oxazol-5-yl)methanone
CID 110684703

Frequently Asked Questions

What is the IUPAC name of [[4-(4-benzylpiperidine-1-carbonyl)-1,3-oxazole-2-carbonyl]-(3-phenylpropyl)carbamoyl]-(3-methylbutyl)carbamic acid?
The IUPAC name of [[4-(4-benzylpiperidine-1-carbonyl)-1,3-oxazole-2-carbonyl]-(3-phenylpropyl)carbamoyl]-(3-methylbutyl)carbamic acid (CID 91217377) is [[4-(4-benzylpiperidine-1-carbonyl)-1,3-oxazole-2-carbonyl]-(3-phenylpropyl)carbamoyl]-(3-methylbutyl)carbamic acid.
What is the SMILES notation for [[4-(4-benzylpiperidine-1-carbonyl)-1,3-oxazole-2-carbonyl]-(3-phenylpropyl)carbamoyl]-(3-methylbutyl)carbamic acid?
The canonical SMILES for [[4-(4-benzylpiperidine-1-carbonyl)-1,3-oxazole-2-carbonyl]-(3-phenylpropyl)carbamoyl]-(3-methylbutyl)carbamic acid is CC(C)CCN(C(=O)O)C(=O)N(CCCc1ccccc1)C(=O)c1nc(C(=O)N2CCC(Cc3ccccc3)CC2)co1.
What is the InChIKey of [[4-(4-benzylpiperidine-1-carbonyl)-1,3-oxazole-2-carbonyl]-(3-phenylpropyl)carbamoyl]-(3-methylbutyl)carbamic acid?
The InChIKey is JYDPDNWBTIGOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O6/c1-24(2)15-21-37(33(41)42)32(40)36(18-9-14-25-10-5-3-6-11-25)31(39)29-34-28(23-43-29)30(38)35-19-16-27(17-20-35)22-26-12-7-4-8-13-26/h3-8,10-13,23-24,27H,9,14-22H2,1-2H3,(H,41,42).
What are the key properties of [[4-(4-benzylpiperidine-1-carbonyl)-1,3-oxazole-2-carbonyl]-(3-phenylpropyl)carbamoyl]-(3-methylbutyl)carbamic acid?
[[4-(4-benzylpiperidine-1-carbonyl)-1,3-oxazole-2-carbonyl]-(3-phenylpropyl)carbamoyl]-(3-methylbutyl)carbamic acid has a molecular weight of 588.71 g/mol, XLogP of 5.99, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(4-benzylpiperidine-1-carbonyl)-1,3-oxazole-2-carbonyl]-(3-phenylpropyl)carbamoyl]-(3-methylbutyl)carbamic acid is sourced from PubChem (CID 91217377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).