(2-benzyl-1,3-benzoxazol-5-yl)-(4-methyl-3-phenylpiperazin-1-yl)methanone

C26H25N3O2 — CID 45224420

IUPAC(2-benzyl-1,3-benzoxazol-5-yl)-(4-methyl-3-phenylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc3oc(Cc4ccccc4)nc3c2)CC1c1ccccc1
InChIInChI=1S/C26H25N3O2/c1-28-14-15-29(18-23(28)20-10-6-3-7-11-20)26(30)21-12-13-24-22(17-21)27-25(31-24)16-19-8-4-2-5-9-19/h2-13,17,23H,14-16,18H2,1H3
InChIKeyBMNFKIUBKYUBDX-UHFFFAOYSA-N
MW411.51 g/mol
LogP4.55
Rot. Bonds4

About (2-benzyl-1,3-benzoxazol-5-yl)-(4-methyl-3-phenylpiperazin-1-yl)methanone

(2-benzyl-1,3-benzoxazol-5-yl)-(4-methyl-3-phenylpiperazin-1-yl)methanone (PubChem CID 45224420) has the molecular formula C26H25N3O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is (2-benzyl-1,3-benzoxazol-5-yl)-(4-methyl-3-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-benzyl-1,3-benzoxazol-5-yl)-(4-methyl-3-phenylpiperazin-1-yl)methanone
PubChem CID45224420
Molecular FormulaC26H25N3O2
Molecular Weight411.51 g/mol
Exact Mass411.19
IUPAC Name(2-benzyl-1,3-benzoxazol-5-yl)-(4-methyl-3-phenylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc3oc(Cc4ccccc4)nc3c2)CC1c1ccccc1
InChIInChI=1S/C26H25N3O2/c1-28-14-15-29(18-23(28)20-10-6-3-7-11-20)26(30)21-12-13-24-22(17-21)27-25(31-24)16-19-8-4-2-5-9-19/h2-13,17,23H,14-16,18H2,1H3
InChIKeyBMNFKIUBKYUBDX-UHFFFAOYSA-N
XLogP4.55
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(methoxymethyl)pyrrolidin-1-yl]-[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]methanone
CID 45226885
methyl 1-(2-benzyl-1,3-benzoxazole-5-carbonyl)piperidine-2-carboxylate
CID 24816683
(4-methyl-3-phenylpiperazin-1-yl)-pyridazin-4-ylmethanone
CID 86285379
[(3S)-4-methyl-3-phenylpiperazin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 124989714
(4-methyl-3-phenylpiperazin-1-yl)-(4-pyrrol-1-ylphenyl)methanone
CID 110416835
[(3S)-3-(3-hydroxypropyl)piperidin-1-yl]-[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]methanone
CID 42245869
2-benzyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-benzoxazole-5-carboxamide
CID 42122386
2-[(3S)-4-methyl-3-phenylpiperazine-1-carbonyl]benzonitrile
CID 99994815
methyl 4-methyl-3-phenylpiperazine-1-carboxylate
CID 110602881
(1,3-dimethylpyrazol-4-yl)-[(3R)-4-methyl-3-phenylpiperazin-1-yl]methanone
CID 125001754
(2-chlorophenyl)-(4-methyl-3-phenylpiperazin-1-yl)methanone
CID 110602874
2-[(4-ethoxyphenyl)methyl]-1,3-benzoxazole-5-carboxylic acid
CID 83970968

Frequently Asked Questions

What is the IUPAC name of (2-benzyl-1,3-benzoxazol-5-yl)-(4-methyl-3-phenylpiperazin-1-yl)methanone?
The IUPAC name of (2-benzyl-1,3-benzoxazol-5-yl)-(4-methyl-3-phenylpiperazin-1-yl)methanone (CID 45224420) is (2-benzyl-1,3-benzoxazol-5-yl)-(4-methyl-3-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-benzyl-1,3-benzoxazol-5-yl)-(4-methyl-3-phenylpiperazin-1-yl)methanone?
The canonical SMILES for (2-benzyl-1,3-benzoxazol-5-yl)-(4-methyl-3-phenylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc3oc(Cc4ccccc4)nc3c2)CC1c1ccccc1.
What is the InChIKey of (2-benzyl-1,3-benzoxazol-5-yl)-(4-methyl-3-phenylpiperazin-1-yl)methanone?
The InChIKey is BMNFKIUBKYUBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2/c1-28-14-15-29(18-23(28)20-10-6-3-7-11-20)26(30)21-12-13-24-22(17-21)27-25(31-24)16-19-8-4-2-5-9-19/h2-13,17,23H,14-16,18H2,1H3.
What are the key properties of (2-benzyl-1,3-benzoxazol-5-yl)-(4-methyl-3-phenylpiperazin-1-yl)methanone?
(2-benzyl-1,3-benzoxazol-5-yl)-(4-methyl-3-phenylpiperazin-1-yl)methanone has a molecular weight of 411.51 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-1,3-benzoxazol-5-yl)-(4-methyl-3-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 45224420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).