[4-(5-amino-4-chloro-2-isocyanophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone

C23H22ClN5O3 — CID 88917690

IUPAC[4-(5-amino-4-chloro-2-isocyanophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone
SMILES[C-]#[N+]c1cc(Cl)c(N)cc1N1CCN(C(=O)c2c(-c3ccccc3OC)noc2C)CC1
InChIInChI=1S/C23H22ClN5O3/c1-14-21(22(27-32-14)15-6-4-5-7-20(15)31-3)23(30)29-10-8-28(9-11-29)19-13-17(25)16(24)12-18(19)26-2/h4-7,12-13H,8-11,25H2,1,3H3
InChIKeyPFOXGGRZDNRINR-UHFFFAOYSA-N
MW451.91 g/mol
LogP4.41
Rot. Bonds4

About [4-(5-amino-4-chloro-2-isocyanophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone

[4-(5-amino-4-chloro-2-isocyanophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone (PubChem CID 88917690) has the molecular formula C23H22ClN5O3 and a molecular weight of 451.91 g/mol. Its IUPAC name is [4-(5-amino-4-chloro-2-isocyanophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(5-amino-4-chloro-2-isocyanophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone
PubChem CID88917690
Molecular FormulaC23H22ClN5O3
Molecular Weight451.91 g/mol
Exact Mass451.14
IUPAC Name[4-(5-amino-4-chloro-2-isocyanophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone
SMILES[C-]#[N+]c1cc(Cl)c(N)cc1N1CCN(C(=O)c2c(-c3ccccc3OC)noc2C)CC1
InChIInChI=1S/C23H22ClN5O3/c1-14-21(22(27-32-14)15-6-4-5-7-20(15)31-3)23(30)29-10-8-28(9-11-29)19-13-17(25)16(24)12-18(19)26-2/h4-7,12-13H,8-11,25H2,1,3H3
InChIKeyPFOXGGRZDNRINR-UHFFFAOYSA-N
XLogP4.41
TPSA89.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

[4-(5-amino-4-chloro-2-isocyanophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone;2-chloro-4-isocyano-5-piperazin-1-ylaniline;3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxylic acid
CID 158706809
[4-(5-amino-2,4-dichlorophenyl)piperazin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 66691893
4-amino-2-[4-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-5-nitrobenzonitrile
CID 66691867
[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 66835598
[4-(2-methoxyphenyl)piperazin-1-yl]-[5-methyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanone
CID 66576701
4-amino-5-chloro-2-[4-[3-(3-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]benzonitrile
CID 174687284
N-[4-chloro-5-[4-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrosophenyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 87113057
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 1050462
(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 2741374
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 743641
[3-(3-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 66576862
[4-(2-fluorophenyl)piperazin-1-yl]-[5-methyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methanone
CID 66575832

Frequently Asked Questions

What is the IUPAC name of [4-(5-amino-4-chloro-2-isocyanophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone?
The IUPAC name of [4-(5-amino-4-chloro-2-isocyanophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone (CID 88917690) is [4-(5-amino-4-chloro-2-isocyanophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone.
What is the SMILES notation for [4-(5-amino-4-chloro-2-isocyanophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone?
The canonical SMILES for [4-(5-amino-4-chloro-2-isocyanophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone is [C-]#[N+]c1cc(Cl)c(N)cc1N1CCN(C(=O)c2c(-c3ccccc3OC)noc2C)CC1.
What is the InChIKey of [4-(5-amino-4-chloro-2-isocyanophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone?
The InChIKey is PFOXGGRZDNRINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O3/c1-14-21(22(27-32-14)15-6-4-5-7-20(15)31-3)23(30)29-10-8-28(9-11-29)19-13-17(25)16(24)12-18(19)26-2/h4-7,12-13H,8-11,25H2,1,3H3.
What are the key properties of [4-(5-amino-4-chloro-2-isocyanophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone?
[4-(5-amino-4-chloro-2-isocyanophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone has a molecular weight of 451.91 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-amino-4-chloro-2-isocyanophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone is sourced from PubChem (CID 88917690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).