2-[[(3S,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopiperidin-3-yl]methyl]-1,3-benzoxazole-4-carbonitrile

C26H27N3O4 — CID 67537657

IUPAC2-[[(3S,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopiperidin-3-yl]methyl]-1,3-benzoxazole-4-carbonitrile
SMILESCOc1ccc([C@H]2CNC(=O)[C@H](Cc3nc4c(C#N)cccc4o3)C2)cc1OC1CCCC1
InChIInChI=1S/C26H27N3O4/c1-31-21-10-9-16(12-23(21)32-20-6-2-3-7-20)19-11-18(26(30)28-15-19)13-24-29-25-17(14-27)5-4-8-22(25)33-24/h4-5,8-10,12,18-20H,2-3,6-7,11,13,15H2,1H3,(H,28,30)/t18-,19+/m0/s1
InChIKeySNWFVQLZAICZIL-RBUKOAKNSA-N
MW445.52 g/mol
LogP4.49
Rot. Bonds6

About 2-[[(3S,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopiperidin-3-yl]methyl]-1,3-benzoxazole-4-carbonitrile

2-[[(3S,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopiperidin-3-yl]methyl]-1,3-benzoxazole-4-carbonitrile (PubChem CID 67537657) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-[[(3S,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopiperidin-3-yl]methyl]-1,3-benzoxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[[(3S,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopiperidin-3-yl]methyl]-1,3-benzoxazole-4-carbonitrile
PubChem CID67537657
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name2-[[(3S,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopiperidin-3-yl]methyl]-1,3-benzoxazole-4-carbonitrile
SMILESCOc1ccc([C@H]2CNC(=O)[C@H](Cc3nc4c(C#N)cccc4o3)C2)cc1OC1CCCC1
InChIInChI=1S/C26H27N3O4/c1-31-21-10-9-16(12-23(21)32-20-6-2-3-7-20)19-11-18(26(30)28-15-19)13-24-29-25-17(14-27)5-4-8-22(25)33-24/h4-5,8-10,12,18-20H,2-3,6-7,11,13,15H2,1H3,(H,28,30)/t18-,19+/m0/s1
InChIKeySNWFVQLZAICZIL-RBUKOAKNSA-N
XLogP4.49
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopiperidin-3-yl]methyl]-1,3-benzoxazole-4-carbonitrile?
The IUPAC name of 2-[[(3S,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopiperidin-3-yl]methyl]-1,3-benzoxazole-4-carbonitrile (CID 67537657) is 2-[[(3S,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopiperidin-3-yl]methyl]-1,3-benzoxazole-4-carbonitrile.
What is the SMILES notation for 2-[[(3S,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopiperidin-3-yl]methyl]-1,3-benzoxazole-4-carbonitrile?
The canonical SMILES for 2-[[(3S,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopiperidin-3-yl]methyl]-1,3-benzoxazole-4-carbonitrile is COc1ccc([C@H]2CNC(=O)[C@H](Cc3nc4c(C#N)cccc4o3)C2)cc1OC1CCCC1.
What is the InChIKey of 2-[[(3S,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopiperidin-3-yl]methyl]-1,3-benzoxazole-4-carbonitrile?
The InChIKey is SNWFVQLZAICZIL-RBUKOAKNSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-31-21-10-9-16(12-23(21)32-20-6-2-3-7-20)19-11-18(26(30)28-15-19)13-24-29-25-17(14-27)5-4-8-22(25)33-24/h4-5,8-10,12,18-20H,2-3,6-7,11,13,15H2,1H3,(H,28,30)/t18-,19+/m0/s1.
What are the key properties of 2-[[(3S,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopiperidin-3-yl]methyl]-1,3-benzoxazole-4-carbonitrile?
2-[[(3S,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopiperidin-3-yl]methyl]-1,3-benzoxazole-4-carbonitrile has a molecular weight of 445.52 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopiperidin-3-yl]methyl]-1,3-benzoxazole-4-carbonitrile is sourced from PubChem (CID 67537657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).