[4-[[3-(1,3-benzoxazol-2-ylamino)-2-methylphenyl]methyl]piperazin-1-yl]-cyclopentylmethanone

C25H30N4O2 — CID 166630438

IUPAC[4-[[3-(1,3-benzoxazol-2-ylamino)-2-methylphenyl]methyl]piperazin-1-yl]-cyclopentylmethanone
SMILESCc1c(CN2CCN(C(=O)C3CCCC3)CC2)cccc1Nc1nc2ccccc2o1
InChIInChI=1S/C25H30N4O2/c1-18-20(17-28-13-15-29(16-14-28)24(30)19-7-2-3-8-19)9-6-11-21(18)26-25-27-22-10-4-5-12-23(22)31-25/h4-6,9-12,19H,2-3,7-8,13-17H2,1H3,(H,26,27)
InChIKeyWKJDTRLNFBGACW-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.71
Rot. Bonds5

About [4-[[3-(1,3-benzoxazol-2-ylamino)-2-methylphenyl]methyl]piperazin-1-yl]-cyclopentylmethanone

[4-[[3-(1,3-benzoxazol-2-ylamino)-2-methylphenyl]methyl]piperazin-1-yl]-cyclopentylmethanone (PubChem CID 166630438) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is [4-[[3-(1,3-benzoxazol-2-ylamino)-2-methylphenyl]methyl]piperazin-1-yl]-cyclopentylmethanone.

Molecular Properties

Compound Name[4-[[3-(1,3-benzoxazol-2-ylamino)-2-methylphenyl]methyl]piperazin-1-yl]-cyclopentylmethanone
PubChem CID166630438
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name[4-[[3-(1,3-benzoxazol-2-ylamino)-2-methylphenyl]methyl]piperazin-1-yl]-cyclopentylmethanone
SMILESCc1c(CN2CCN(C(=O)C3CCCC3)CC2)cccc1Nc1nc2ccccc2o1
InChIInChI=1S/C25H30N4O2/c1-18-20(17-28-13-15-29(16-14-28)24(30)19-7-2-3-8-19)9-6-11-21(18)26-25-27-22-10-4-5-12-23(22)31-25/h4-6,9-12,19H,2-3,7-8,13-17H2,1H3,(H,26,27)
InChIKeyWKJDTRLNFBGACW-UHFFFAOYSA-N
XLogP4.71
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[[3-(1,3-benzoxazol-2-ylamino)-2-methylphenyl]methyl]piperazin-1-yl]-cyclopentylmethanone?
The IUPAC name of [4-[[3-(1,3-benzoxazol-2-ylamino)-2-methylphenyl]methyl]piperazin-1-yl]-cyclopentylmethanone (CID 166630438) is [4-[[3-(1,3-benzoxazol-2-ylamino)-2-methylphenyl]methyl]piperazin-1-yl]-cyclopentylmethanone.
What is the SMILES notation for [4-[[3-(1,3-benzoxazol-2-ylamino)-2-methylphenyl]methyl]piperazin-1-yl]-cyclopentylmethanone?
The canonical SMILES for [4-[[3-(1,3-benzoxazol-2-ylamino)-2-methylphenyl]methyl]piperazin-1-yl]-cyclopentylmethanone is Cc1c(CN2CCN(C(=O)C3CCCC3)CC2)cccc1Nc1nc2ccccc2o1.
What is the InChIKey of [4-[[3-(1,3-benzoxazol-2-ylamino)-2-methylphenyl]methyl]piperazin-1-yl]-cyclopentylmethanone?
The InChIKey is WKJDTRLNFBGACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-18-20(17-28-13-15-29(16-14-28)24(30)19-7-2-3-8-19)9-6-11-21(18)26-25-27-22-10-4-5-12-23(22)31-25/h4-6,9-12,19H,2-3,7-8,13-17H2,1H3,(H,26,27).
What are the key properties of [4-[[3-(1,3-benzoxazol-2-ylamino)-2-methylphenyl]methyl]piperazin-1-yl]-cyclopentylmethanone?
[4-[[3-(1,3-benzoxazol-2-ylamino)-2-methylphenyl]methyl]piperazin-1-yl]-cyclopentylmethanone has a molecular weight of 418.54 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(1,3-benzoxazol-2-ylamino)-2-methylphenyl]methyl]piperazin-1-yl]-cyclopentylmethanone is sourced from PubChem (CID 166630438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).