[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone

C27H27N3O2 — CID 45208890

IUPAC[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
SMILESO=C(c1ccc2oc(CCCc3ccccc3)nc2c1)N1CCCCC1c1cccnc1
InChIInChI=1S/C27H27N3O2/c31-27(30-17-5-4-12-24(30)22-11-7-16-28-19-22)21-14-15-25-23(18-21)29-26(32-25)13-6-10-20-8-2-1-3-9-20/h1-3,7-9,11,14-16,18-19,24H,4-6,10,12-13,17H2
InChIKeyRCGLRKSXEJWXAW-UHFFFAOYSA-N
MW425.53 g/mol
LogP5.77
Rot. Bonds6

About [2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone

[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone (PubChem CID 45208890) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is [2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
PubChem CID45208890
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC Name[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
SMILESO=C(c1ccc2oc(CCCc3ccccc3)nc2c1)N1CCCCC1c1cccnc1
InChIInChI=1S/C27H27N3O2/c31-27(30-17-5-4-12-24(30)22-11-7-16-28-19-22)21-14-15-25-23(18-21)29-26(32-25)13-6-10-20-8-2-1-3-9-20/h1-3,7-9,11,14-16,18-19,24H,4-6,10,12-13,17H2
InChIKeyRCGLRKSXEJWXAW-UHFFFAOYSA-N
XLogP5.77
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone with MolForge

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Related Compounds

[(2S)-2-(hydroxymethyl)piperidin-1-yl]-[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]methanone
CID 25380800
methyl 1-(2-benzyl-1,3-benzoxazole-5-carbonyl)piperidine-2-carboxylate
CID 24816683
(3,4-dichlorophenyl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 110867001
(3-ethyl-1,2-oxazol-5-yl)-(2-pyridin-3-ylpiperidin-1-yl)methanone
CID 45205865
[4-(aminomethyl)phenyl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 43575796
[4-(chloromethyl)phenyl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 43578920
2-pyridin-3-ylpiperidine-1-carboxylic acid
CID 67067085
(2-butyl-1,3-benzoxazol-5-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 24794237
1-(2-phenylethyl)-4-(2-pyridin-3-ylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 162990301
(2-amino-1,3-benzothiazol-5-yl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 155494071
N-methyl-2-(2-phenylethyl)-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-5-carboxamide
CID 42098920
(5-phenyl-1,2-oxazol-3-yl)-[(2R)-2-pyridin-3-ylpiperidin-1-yl]methanone
CID 95708141

Frequently Asked Questions

What is the IUPAC name of [2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone?
The IUPAC name of [2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone (CID 45208890) is [2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone?
The canonical SMILES for [2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone is O=C(c1ccc2oc(CCCc3ccccc3)nc2c1)N1CCCCC1c1cccnc1.
What is the InChIKey of [2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone?
The InChIKey is RCGLRKSXEJWXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2/c31-27(30-17-5-4-12-24(30)22-11-7-16-28-19-22)21-14-15-25-23(18-21)29-26(32-25)13-6-10-20-8-2-1-3-9-20/h1-3,7-9,11,14-16,18-19,24H,4-6,10,12-13,17H2.
What are the key properties of [2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone?
[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone has a molecular weight of 425.53 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 45208890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).