[4-[4-(3-methylphenyl)-1,2-oxazol-5-yl]-1H-pyrrol-2-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone

C25H30N4O2 — CID 135530440

IUPAC[4-[4-(3-methylphenyl)-1,2-oxazol-5-yl]-1H-pyrrol-2-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
SMILESCc1cccc(-c2cnoc2-c2c[nH]c(C(=O)N3CCC(N4CCCCC4)CC3)c2)c1
InChIInChI=1S/C25H30N4O2/c1-18-6-5-7-19(14-18)22-17-27-31-24(22)20-15-23(26-16-20)25(30)29-12-8-21(9-13-29)28-10-3-2-4-11-28/h5-7,14-17,21,26H,2-4,8-13H2,1H3
InChIKeyXLBHFUWYWHNPCD-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.74
Rot. Bonds4

About [4-[4-(3-methylphenyl)-1,2-oxazol-5-yl]-1H-pyrrol-2-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone

[4-[4-(3-methylphenyl)-1,2-oxazol-5-yl]-1H-pyrrol-2-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (PubChem CID 135530440) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is [4-[4-(3-methylphenyl)-1,2-oxazol-5-yl]-1H-pyrrol-2-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[4-(3-methylphenyl)-1,2-oxazol-5-yl]-1H-pyrrol-2-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
PubChem CID135530440
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name[4-[4-(3-methylphenyl)-1,2-oxazol-5-yl]-1H-pyrrol-2-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
SMILESCc1cccc(-c2cnoc2-c2c[nH]c(C(=O)N3CCC(N4CCCCC4)CC3)c2)c1
InChIInChI=1S/C25H30N4O2/c1-18-6-5-7-19(14-18)22-17-27-31-24(22)20-15-23(26-16-20)25(30)29-12-8-21(9-13-29)28-10-3-2-4-11-28/h5-7,14-17,21,26H,2-4,8-13H2,1H3
InChIKeyXLBHFUWYWHNPCD-UHFFFAOYSA-N
XLogP4.74
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(3-methylphenyl)-1,2-oxazol-5-yl]-1H-pyrrol-2-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [4-[4-(3-methylphenyl)-1,2-oxazol-5-yl]-1H-pyrrol-2-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (CID 135530440) is [4-[4-(3-methylphenyl)-1,2-oxazol-5-yl]-1H-pyrrol-2-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-[4-(3-methylphenyl)-1,2-oxazol-5-yl]-1H-pyrrol-2-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [4-[4-(3-methylphenyl)-1,2-oxazol-5-yl]-1H-pyrrol-2-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is Cc1cccc(-c2cnoc2-c2c[nH]c(C(=O)N3CCC(N4CCCCC4)CC3)c2)c1.
What is the InChIKey of [4-[4-(3-methylphenyl)-1,2-oxazol-5-yl]-1H-pyrrol-2-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is XLBHFUWYWHNPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-18-6-5-7-19(14-18)22-17-27-31-24(22)20-15-23(26-16-20)25(30)29-12-8-21(9-13-29)28-10-3-2-4-11-28/h5-7,14-17,21,26H,2-4,8-13H2,1H3.
What are the key properties of [4-[4-(3-methylphenyl)-1,2-oxazol-5-yl]-1H-pyrrol-2-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
[4-[4-(3-methylphenyl)-1,2-oxazol-5-yl]-1H-pyrrol-2-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 418.54 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3-methylphenyl)-1,2-oxazol-5-yl]-1H-pyrrol-2-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 135530440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).