4-[5-methyl-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-N-(oxolan-2-ylmethyl)benzamide

C27H32N4O3 — CID 50800086

IUPAC4-[5-methyl-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-N-(oxolan-2-ylmethyl)benzamide
SMILESCc1oc(-c2ccc(C(=O)NCC3CCCO3)cc2)nc1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C27H32N4O3/c1-20-25(19-30-13-15-31(16-14-30)23-6-3-2-4-7-23)29-27(34-20)22-11-9-21(10-12-22)26(32)28-18-24-8-5-17-33-24/h2-4,6-7,9-12,24H,5,8,13-19H2,1H3,(H,28,32)
InChIKeyQWDMIXQPOBLYFP-UHFFFAOYSA-N
MW460.58 g/mol
LogP3.88
Rot. Bonds7

About 4-[5-methyl-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-N-(oxolan-2-ylmethyl)benzamide

4-[5-methyl-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 50800086) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is 4-[5-methyl-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[5-methyl-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID50800086
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name4-[5-methyl-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-N-(oxolan-2-ylmethyl)benzamide
SMILESCc1oc(-c2ccc(C(=O)NCC3CCCO3)cc2)nc1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C27H32N4O3/c1-20-25(19-30-13-15-31(16-14-30)23-6-3-2-4-7-23)29-27(34-20)22-11-9-21(10-12-22)26(32)28-18-24-8-5-17-33-24/h2-4,6-7,9-12,24H,5,8,13-19H2,1H3,(H,28,32)
InChIKeyQWDMIXQPOBLYFP-UHFFFAOYSA-N
XLogP3.88
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[5-methyl-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]benzamide
CID 46352760
N-methyl-4-[5-methyl-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]benzamide
CID 22577703
4-[4-(benzenesulfinylmethyl)-5-methyl-1,3-oxazol-2-yl]-N-(oxolan-2-ylmethyl)benzamide
CID 46277741
N-(oxolan-2-ylmethyl)-4-(4-phenylpiperazine-1-carbonyl)benzamide
CID 109045596
4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 92690760
4-[5-methyl-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,3-oxazol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 92743124
N-(oxolan-2-ylmethyl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 50829235
N-(oxolan-2-ylmethyl)-2-(4-phenylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109252363
1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
CID 122175271
5-(4-benzylpiperazin-1-yl)-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 109228768
N-[[(2S)-oxolan-2-yl]methyl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide
CID 94812050
N-[[(2R)-oxolan-2-yl]methyl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide
CID 94812051

Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 4-[5-methyl-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-N-(oxolan-2-ylmethyl)benzamide (CID 50800086) is 4-[5-methyl-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[5-methyl-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 4-[5-methyl-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-N-(oxolan-2-ylmethyl)benzamide is Cc1oc(-c2ccc(C(=O)NCC3CCCO3)cc2)nc1CN1CCN(c2ccccc2)CC1.
What is the InChIKey of 4-[5-methyl-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is QWDMIXQPOBLYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-20-25(19-30-13-15-31(16-14-30)23-6-3-2-4-7-23)29-27(34-20)22-11-9-21(10-12-22)26(32)28-18-24-8-5-17-33-24/h2-4,6-7,9-12,24H,5,8,13-19H2,1H3,(H,28,32).
What are the key properties of 4-[5-methyl-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-N-(oxolan-2-ylmethyl)benzamide?
4-[5-methyl-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 460.58 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 50800086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).