N-(1,3-benzoxazol-2-yl)-4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carboxamide

C25H23ClN4O3 — CID 46234314

IUPACN-(1,3-benzoxazol-2-yl)-4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carboxamide
SMILESO=C(Nc1nc2ccccc2o1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIInChI=1S/C25H23ClN4O3/c26-19-8-10-20(11-9-19)32-21-5-3-4-18(16-21)17-29-12-14-30(15-13-29)25(31)28-24-27-22-6-1-2-7-23(22)33-24/h1-11,16H,12-15,17H2,(H,27,28,31)
InChIKeyUARKRDZTAOWHKF-UHFFFAOYSA-N
MW462.94 g/mol
LogP5.62
Rot. Bonds5

About N-(1,3-benzoxazol-2-yl)-4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carboxamide

N-(1,3-benzoxazol-2-yl)-4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carboxamide (PubChem CID 46234314) has the molecular formula C25H23ClN4O3 and a molecular weight of 462.94 g/mol. Its IUPAC name is N-(1,3-benzoxazol-2-yl)-4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzoxazol-2-yl)-4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carboxamide
PubChem CID46234314
Molecular FormulaC25H23ClN4O3
Molecular Weight462.94 g/mol
Exact Mass462.15
IUPAC NameN-(1,3-benzoxazol-2-yl)-4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carboxamide
SMILESO=C(Nc1nc2ccccc2o1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIInChI=1S/C25H23ClN4O3/c26-19-8-10-20(11-9-19)32-21-5-3-4-18(16-21)17-29-12-14-30(15-13-29)25(31)28-24-27-22-6-1-2-7-23(22)33-24/h1-11,16H,12-15,17H2,(H,27,28,31)
InChIKeyUARKRDZTAOWHKF-UHFFFAOYSA-N
XLogP5.62
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.94
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,2-benzoxazol-3-yl)-4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carboxamide
CID 25133439
1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]-2-phenylethanone
CID 59140034
4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(4-cyano-3-pyridinyl)piperazine-1-carboxamide
CID 127043630
4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2H-tetrazol-5-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 159246656
4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-ylpiperazine-1-carboxamide
CID 127043919
N-(4-chlorophenyl)-4-[(3-chlorophenyl)methyl]piperazine-1-carboxamide
CID 19293524
1-benzyl-4-[(3-phenoxyphenyl)methyl]piperazine
CID 1376909
1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide
CID 146636810
1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one
CID 11071091
9-[[3-(4-chlorophenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
CID 67535423
2-phenoxy-1-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 2878469
N-(1,2-benzoxazol-3-yl)-4-[[3-[3-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 87623712

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzoxazol-2-yl)-4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carboxamide?
The IUPAC name of N-(1,3-benzoxazol-2-yl)-4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carboxamide (CID 46234314) is N-(1,3-benzoxazol-2-yl)-4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(1,3-benzoxazol-2-yl)-4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carboxamide?
The canonical SMILES for N-(1,3-benzoxazol-2-yl)-4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carboxamide is O=C(Nc1nc2ccccc2o1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1.
What is the InChIKey of N-(1,3-benzoxazol-2-yl)-4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carboxamide?
The InChIKey is UARKRDZTAOWHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O3/c26-19-8-10-20(11-9-19)32-21-5-3-4-18(16-21)17-29-12-14-30(15-13-29)25(31)28-24-27-22-6-1-2-7-23(22)33-24/h1-11,16H,12-15,17H2,(H,27,28,31).
What are the key properties of N-(1,3-benzoxazol-2-yl)-4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carboxamide?
N-(1,3-benzoxazol-2-yl)-4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carboxamide has a molecular weight of 462.94 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzoxazol-2-yl)-4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 46234314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).