1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-[4-(4-benzylpiperazin-1-yl)-3-chlorophenyl]urea

C25H25ClN6O2 — CID 167854806

IUPAC1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-[4-(4-benzylpiperazin-1-yl)-3-chlorophenyl]urea
SMILESO=C(NCc1ccc2nonc2c1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C25H25ClN6O2/c26-21-15-20(28-25(33)27-16-19-6-8-22-23(14-19)30-34-29-22)7-9-24(21)32-12-10-31(11-13-32)17-18-4-2-1-3-5-18/h1-9,14-15H,10-13,16-17H2,(H2,27,28,33)
InChIKeyBVCFNZSBMMKFGP-UHFFFAOYSA-N
MW476.97 g/mol
LogP4.52
Rot. Bonds6

About 1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-[4-(4-benzylpiperazin-1-yl)-3-chlorophenyl]urea

1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-[4-(4-benzylpiperazin-1-yl)-3-chlorophenyl]urea (PubChem CID 167854806) has the molecular formula C25H25ClN6O2 and a molecular weight of 476.97 g/mol. Its IUPAC name is 1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-[4-(4-benzylpiperazin-1-yl)-3-chlorophenyl]urea.

Molecular Properties

Compound Name1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-[4-(4-benzylpiperazin-1-yl)-3-chlorophenyl]urea
PubChem CID167854806
Molecular FormulaC25H25ClN6O2
Molecular Weight476.97 g/mol
Exact Mass476.17
IUPAC Name1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-[4-(4-benzylpiperazin-1-yl)-3-chlorophenyl]urea
SMILESO=C(NCc1ccc2nonc2c1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C25H25ClN6O2/c26-21-15-20(28-25(33)27-16-19-6-8-22-23(14-19)30-34-29-22)7-9-24(21)32-12-10-31(11-13-32)17-18-4-2-1-3-5-18/h1-9,14-15H,10-13,16-17H2,(H2,27,28,33)
InChIKeyBVCFNZSBMMKFGP-UHFFFAOYSA-N
XLogP4.52
TPSA86.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.97
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-benzylpiperazin-1-yl)-3-chlorophenyl]-3-ethyltriazole-4-carboxamide
CID 167891005
N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-nitrofuran-2-carboxamide
CID 4273182
N-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]phenyl]acetamide
CID 23826694
1-(3-chloro-4-piperidin-1-ylphenyl)-3-(furan-2-ylmethyl)urea
CID 60590963
1-[3-(4-benzylpiperazin-1-yl)propanoylamino]-3-(3,4-dichlorophenyl)urea
CID 18871059
1-(3,4-dichlorophenyl)-3-[[3-(hydroxymethyl)phenyl]methyl]urea
CID 63312064
N-[4-(4-benzylpiperazin-1-yl)-3-(morpholine-4-carbonyl)phenyl]-2-chlorobenzamide
CID 42679896
1-benzyl-3-(3-iodo-2H-indazol-5-yl)urea
CID 59023753
1-N-benzyl-1-N'-(3,4-dichlorophenyl)cyclopropane-1,1-dicarboxamide
CID 108974881
1-[(4-fluorophenyl)methyl]-3-(4-morpholin-4-yl-2-phenylquinolin-6-yl)urea
CID 50836351
N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(furan-2-yl)prop-2-enamide
CID 3977033
N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2,2-diphenylacetamide
CID 3965357

Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-[4-(4-benzylpiperazin-1-yl)-3-chlorophenyl]urea?
The IUPAC name of 1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-[4-(4-benzylpiperazin-1-yl)-3-chlorophenyl]urea (CID 167854806) is 1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-[4-(4-benzylpiperazin-1-yl)-3-chlorophenyl]urea.
What is the SMILES notation for 1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-[4-(4-benzylpiperazin-1-yl)-3-chlorophenyl]urea?
The canonical SMILES for 1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-[4-(4-benzylpiperazin-1-yl)-3-chlorophenyl]urea is O=C(NCc1ccc2nonc2c1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)c(Cl)c1.
What is the InChIKey of 1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-[4-(4-benzylpiperazin-1-yl)-3-chlorophenyl]urea?
The InChIKey is BVCFNZSBMMKFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O2/c26-21-15-20(28-25(33)27-16-19-6-8-22-23(14-19)30-34-29-22)7-9-24(21)32-12-10-31(11-13-32)17-18-4-2-1-3-5-18/h1-9,14-15H,10-13,16-17H2,(H2,27,28,33).
What are the key properties of 1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-[4-(4-benzylpiperazin-1-yl)-3-chlorophenyl]urea?
1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-[4-(4-benzylpiperazin-1-yl)-3-chlorophenyl]urea has a molecular weight of 476.97 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-[4-(4-benzylpiperazin-1-yl)-3-chlorophenyl]urea is sourced from PubChem (CID 167854806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).