[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone

C26H24ClN3O2 — CID 92502211

IUPAC[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3ccc4noc(-c5ccc(Cl)cc5)c4c3)C[C@@H]2C)c1
InChIInChI=1S/C26H24ClN3O2/c1-17-4-3-5-22(14-17)30-13-12-29(16-18(30)2)26(31)20-8-11-24-23(15-20)25(32-28-24)19-6-9-21(27)10-7-19/h3-11,14-15,18H,12-13,16H2,1-2H3/t18-/m0/s1
InChIKeyNGDZMQZRXKIKDW-SFHVURJKSA-N
MW445.95 g/mol
LogP5.81
Rot. Bonds3

About [3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone

[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone (PubChem CID 92502211) has the molecular formula C26H24ClN3O2 and a molecular weight of 445.95 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
PubChem CID92502211
Molecular FormulaC26H24ClN3O2
Molecular Weight445.95 g/mol
Exact Mass445.16
IUPAC Name[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3ccc4noc(-c5ccc(Cl)cc5)c4c3)C[C@@H]2C)c1
InChIInChI=1S/C26H24ClN3O2/c1-17-4-3-5-22(14-17)30-13-12-29(16-18(30)2)26(31)20-8-11-24-23(15-20)25(32-28-24)19-6-9-21(27)10-7-19/h3-11,14-15,18H,12-13,16H2,1-2H3/t18-/m0/s1
InChIKeyNGDZMQZRXKIKDW-SFHVURJKSA-N
XLogP5.81
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 22575697
[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 38861430
[4-(3-chlorophenyl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 9208432
(3-bromophenyl)-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 2579914
[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-pyrrolidin-1-ylmethanone
CID 22575651
(8-chloro-6-methylbenzo[b][1,4]benzothiazepin-3-yl)-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 22434743
[2,3-bis(furan-2-yl)quinoxalin-6-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 3420548
[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 51923600
(3-methoxyphenyl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 2465576
[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 22575715
3-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile
CID 2470279
(3-methylsulfonylpyrrolidin-1-yl)-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 90586999

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone (CID 92502211) is [3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone is Cc1cccc(N2CCN(C(=O)c3ccc4noc(-c5ccc(Cl)cc5)c4c3)C[C@@H]2C)c1.
What is the InChIKey of [3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is NGDZMQZRXKIKDW-SFHVURJKSA-N. The full InChI is InChI=1S/C26H24ClN3O2/c1-17-4-3-5-22(14-17)30-13-12-29(16-18(30)2)26(31)20-8-11-24-23(15-20)25(32-28-24)19-6-9-21(27)10-7-19/h3-11,14-15,18H,12-13,16H2,1-2H3/t18-/m0/s1.
What are the key properties of [3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone?
[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 445.95 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 92502211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).