[(2R)-2-benzylpiperazin-1-yl]-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-phenylimidazol-4-yl]methanone

C29H29N5O2 — CID 25134176

IUPAC[(2R)-2-benzylpiperazin-1-yl]-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-phenylimidazol-4-yl]methanone
SMILESO=C(c1ncn(-c2ccc3c(c2)NCCO3)c1-c1ccccc1)N1CCNC[C@H]1Cc1ccccc1
InChIInChI=1S/C29H29N5O2/c35-29(33-15-13-30-19-24(33)17-21-7-3-1-4-8-21)27-28(22-9-5-2-6-10-22)34(20-32-27)23-11-12-26-25(18-23)31-14-16-36-26/h1-12,18,20,24,30-31H,13-17,19H2/t24-/m1/s1
InChIKeyNNMBZCUBJMNYBV-XMMPIXPASA-N
MW479.58 g/mol
LogP4.00
Rot. Bonds5

About [(2R)-2-benzylpiperazin-1-yl]-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-phenylimidazol-4-yl]methanone

[(2R)-2-benzylpiperazin-1-yl]-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-phenylimidazol-4-yl]methanone (PubChem CID 25134176) has the molecular formula C29H29N5O2 and a molecular weight of 479.58 g/mol. Its IUPAC name is [(2R)-2-benzylpiperazin-1-yl]-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-phenylimidazol-4-yl]methanone.

Molecular Properties

Compound Name[(2R)-2-benzylpiperazin-1-yl]-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-phenylimidazol-4-yl]methanone
PubChem CID25134176
Molecular FormulaC29H29N5O2
Molecular Weight479.58 g/mol
Exact Mass479.23
IUPAC Name[(2R)-2-benzylpiperazin-1-yl]-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-phenylimidazol-4-yl]methanone
SMILESO=C(c1ncn(-c2ccc3c(c2)NCCO3)c1-c1ccccc1)N1CCNC[C@H]1Cc1ccccc1
InChIInChI=1S/C29H29N5O2/c35-29(33-15-13-30-19-24(33)17-21-7-3-1-4-8-21)27-28(22-9-5-2-6-10-22)34(20-32-27)23-11-12-26-25(18-23)31-14-16-36-26/h1-12,18,20,24,30-31H,13-17,19H2/t24-/m1/s1
InChIKeyNNMBZCUBJMNYBV-XMMPIXPASA-N
XLogP4.00
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-2-benzylpiperazin-1-yl]-[1-(3-morpholin-4-ylphenyl)-5-phenylimidazol-4-yl]methanone
CID 23585728
[(2R)-2-benzylpiperazin-1-yl]-[1-[(1R,2S)-2-hydroxycycloheptyl]-5-phenylimidazol-4-yl]methanone;hydrochloride
CID 68991399
[(2R)-2-benzylpiperazin-1-yl]-[1-[(1S,2R)-2-fluorocyclohexyl]-5-phenylimidazol-4-yl]methanone
CID 68985061
2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexan-1-one
CID 69174482
(2R)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexan-1-one
CID 68990940
(2-benzylpiperazin-1-yl)-[5-(3,5-difluorophenyl)-1-[(1S,2R)-2-hydroxycyclohexyl]imidazol-4-yl]methanone
CID 69174907
[1-[(1-benzyl-4-hydroxypiperidin-4-yl)methyl]-5-phenylimidazol-4-yl]-[(2R)-2-benzylpiperazin-1-yl]methanone
CID 69266967
[1-[(1S,2R)-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 68986785
[(2R)-2-benzylpiperazin-1-yl]-(5-methyl-1,2-diphenylpyrrol-3-yl)methanone
CID 59324752
[(2R)-2-benzylpiperazin-1-yl]-(2-phenylpyrazol-3-yl)methanone
CID 25265689
[(1S,2S)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cycloheptyl]-(furan-2-ylmethyl)carbamic acid
CID 68988955
[(2R)-2-benzylpiperazin-1-yl]-[5-phenyl-1-[(1S,2S)-2-prop-2-enoxycyclohexyl]imidazol-4-yl]methanone
CID 68990733

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-benzylpiperazin-1-yl]-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-phenylimidazol-4-yl]methanone?
The IUPAC name of [(2R)-2-benzylpiperazin-1-yl]-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-phenylimidazol-4-yl]methanone (CID 25134176) is [(2R)-2-benzylpiperazin-1-yl]-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-phenylimidazol-4-yl]methanone.
What is the SMILES notation for [(2R)-2-benzylpiperazin-1-yl]-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-phenylimidazol-4-yl]methanone?
The canonical SMILES for [(2R)-2-benzylpiperazin-1-yl]-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-phenylimidazol-4-yl]methanone is O=C(c1ncn(-c2ccc3c(c2)NCCO3)c1-c1ccccc1)N1CCNC[C@H]1Cc1ccccc1.
What is the InChIKey of [(2R)-2-benzylpiperazin-1-yl]-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-phenylimidazol-4-yl]methanone?
The InChIKey is NNMBZCUBJMNYBV-XMMPIXPASA-N. The full InChI is InChI=1S/C29H29N5O2/c35-29(33-15-13-30-19-24(33)17-21-7-3-1-4-8-21)27-28(22-9-5-2-6-10-22)34(20-32-27)23-11-12-26-25(18-23)31-14-16-36-26/h1-12,18,20,24,30-31H,13-17,19H2/t24-/m1/s1.
What are the key properties of [(2R)-2-benzylpiperazin-1-yl]-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-phenylimidazol-4-yl]methanone?
[(2R)-2-benzylpiperazin-1-yl]-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-phenylimidazol-4-yl]methanone has a molecular weight of 479.58 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-benzylpiperazin-1-yl]-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-phenylimidazol-4-yl]methanone is sourced from PubChem (CID 25134176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).