[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone

C20H23Cl2N3O2 — CID 19327688

IUPAC[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
SMILESCC1CCc2onc(C(=O)N3CCN(Cc4c(Cl)cccc4Cl)CC3)c2C1
InChIInChI=1S/C20H23Cl2N3O2/c1-13-5-6-18-14(11-13)19(23-27-18)20(26)25-9-7-24(8-10-25)12-15-16(21)3-2-4-17(15)22/h2-4,13H,5-12H2,1H3
InChIKeyNUMPPJYQECVLPY-UHFFFAOYSA-N
MW408.33 g/mol
LogP4.06
Rot. Bonds3

About [4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone

[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (PubChem CID 19327688) has the molecular formula C20H23Cl2N3O2 and a molecular weight of 408.33 g/mol. Its IUPAC name is [4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
PubChem CID19327688
Molecular FormulaC20H23Cl2N3O2
Molecular Weight408.33 g/mol
Exact Mass407.12
IUPAC Name[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
SMILESCC1CCc2onc(C(=O)N3CCN(Cc4c(Cl)cccc4Cl)CC3)c2C1
InChIInChI=1S/C20H23Cl2N3O2/c1-13-5-6-18-14(11-13)19(23-27-18)20(26)25-9-7-24(8-10-25)12-15-16(21)3-2-4-17(15)22/h2-4,13H,5-12H2,1H3
InChIKeyNUMPPJYQECVLPY-UHFFFAOYSA-N
XLogP4.06
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.33
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 19333617
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(5R)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methanone
CID 92706694
[(5S)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 40976018
(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325550
[4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19443475
(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 19582948
N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19396704
[3-(hydroxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 126469064
[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(3-fluorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
CID 19492661
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
CID 19490286
[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-[5-(4-methylphenyl)-1,2-oxazol-3-yl]methanone
CID 19327679
N-[3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]propanamide
CID 155871943

Frequently Asked Questions

What is the IUPAC name of [4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The IUPAC name of [4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (CID 19327688) is [4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.
What is the SMILES notation for [4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The canonical SMILES for [4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is CC1CCc2onc(C(=O)N3CCN(Cc4c(Cl)cccc4Cl)CC3)c2C1.
What is the InChIKey of [4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The InChIKey is NUMPPJYQECVLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3O2/c1-13-5-6-18-14(11-13)19(23-27-18)20(26)25-9-7-24(8-10-25)12-15-16(21)3-2-4-17(15)22/h2-4,13H,5-12H2,1H3.
What are the key properties of [4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone has a molecular weight of 408.33 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is sourced from PubChem (CID 19327688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).