6-[1-(2-methylpropyl)piperidin-4-yl]-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide

C27H35N3O3 — CID 155542863

IUPAC6-[1-(2-methylpropyl)piperidin-4-yl]-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
SMILESCC(C)CN1CCC(c2ccc3c(c2)oc(=O)n3C(=O)NCCCCc2ccccc2)CC1
InChIInChI=1S/C27H35N3O3/c1-20(2)19-29-16-13-22(14-17-29)23-11-12-24-25(18-23)33-27(32)30(24)26(31)28-15-7-6-10-21-8-4-3-5-9-21/h3-5,8-9,11-12,18,20,22H,6-7,10,13-17,19H2,1-2H3,(H,28,31)
InChIKeyYXVGJXUSEAJMKU-UHFFFAOYSA-N
MW449.60 g/mol
LogP5.01
Rot. Bonds8

About 6-[1-(2-methylpropyl)piperidin-4-yl]-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide

6-[1-(2-methylpropyl)piperidin-4-yl]-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide (PubChem CID 155542863) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 6-[1-(2-methylpropyl)piperidin-4-yl]-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name6-[1-(2-methylpropyl)piperidin-4-yl]-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
PubChem CID155542863
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name6-[1-(2-methylpropyl)piperidin-4-yl]-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
SMILESCC(C)CN1CCC(c2ccc3c(c2)oc(=O)n3C(=O)NCCCCc2ccccc2)CC1
InChIInChI=1S/C27H35N3O3/c1-20(2)19-29-16-13-22(14-17-29)23-11-12-24-25(18-23)33-27(32)30(24)26(31)28-15-7-6-10-21-8-4-3-5-9-21/h3-5,8-9,11-12,18,20,22H,6-7,10,13-17,19H2,1-2H3,(H,28,31)
InChIKeyYXVGJXUSEAJMKU-UHFFFAOYSA-N
XLogP5.01
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

US10226452, Example 26
CID 118513812
3-[2-(4-Phenylpiperidin-1-yl)ethyl]-1,3-benzoxazol-2-one
CID 59630039
3-benzyl-6-methylbenzo[d]oxazol-2(3H)-one
CID 52950186
6-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl]-3-methyl-1,3-benzoxazol-2-one
CID 10408385
2-(2-oxo-1,3-benzoxazol-3-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 2973944
6-[3-(4-Benzyl-piperidin-1-yl)-prop-1-ynyl]-3H-benzooxazol-2-one
CID 10783792
6-{2-[((R)-5-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-amino]-ethyl}-3H-benzooxazol-2-one
CID 10808906
3-((1-benzylpiperidin-4-yl)methyl)benzo[d]oxazol-2(3H)-one
CID 25199436
2-Oxo-N-(4-phenylbutyl)-3(2h)-benzoxazolecarboxamide
CID 101913545
6-(4-Fluorophenyl)-2-oxo-N-(4-phenylbutyl)benzo[d]oxazole-3(2H)-carboxamide
CID 101913546
US10226452, Example 18
CID 118513786
N-[4-(4-nitrophenyl)butyl]-2-oxo-1,3-benzoxazole-3-carboxamide
CID 118513792

Frequently Asked Questions

What is the IUPAC name of 6-[1-(2-methylpropyl)piperidin-4-yl]-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?
The IUPAC name of 6-[1-(2-methylpropyl)piperidin-4-yl]-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide (CID 155542863) is 6-[1-(2-methylpropyl)piperidin-4-yl]-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide.
What is the SMILES notation for 6-[1-(2-methylpropyl)piperidin-4-yl]-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?
The canonical SMILES for 6-[1-(2-methylpropyl)piperidin-4-yl]-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide is CC(C)CN1CCC(c2ccc3c(c2)oc(=O)n3C(=O)NCCCCc2ccccc2)CC1.
What is the InChIKey of 6-[1-(2-methylpropyl)piperidin-4-yl]-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?
The InChIKey is YXVGJXUSEAJMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-20(2)19-29-16-13-22(14-17-29)23-11-12-24-25(18-23)33-27(32)30(24)26(31)28-15-7-6-10-21-8-4-3-5-9-21/h3-5,8-9,11-12,18,20,22H,6-7,10,13-17,19H2,1-2H3,(H,28,31).
What are the key properties of 6-[1-(2-methylpropyl)piperidin-4-yl]-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?
6-[1-(2-methylpropyl)piperidin-4-yl]-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide has a molecular weight of 449.60 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2-methylpropyl)piperidin-4-yl]-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide is sourced from PubChem (CID 155542863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).