[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone

C22H21ClN4O4S — CID 46649391

IUPAC[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1nc(COc2ccc(Cl)cc2)sc1C(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H21ClN4O4S/c1-15-21(32-20(24-15)14-31-17-8-6-16(23)7-9-17)22(28)26-12-10-25(11-13-26)18-4-2-3-5-19(18)27(29)30/h2-9H,10-14H2,1H3
InChIKeyAVNZAHPHMBDYCX-UHFFFAOYSA-N
MW472.95 g/mol
LogP4.55
Rot. Bonds6

About [2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone

[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 46649391) has the molecular formula C22H21ClN4O4S and a molecular weight of 472.95 g/mol. Its IUPAC name is [2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
PubChem CID46649391
Molecular FormulaC22H21ClN4O4S
Molecular Weight472.95 g/mol
Exact Mass472.10
IUPAC Name[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1nc(COc2ccc(Cl)cc2)sc1C(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H21ClN4O4S/c1-15-21(32-20(24-15)14-31-17-8-6-16(23)7-9-17)22(28)26-12-10-25(11-13-26)18-4-2-3-5-19(18)27(29)30/h2-9H,10-14H2,1H3
InChIKeyAVNZAHPHMBDYCX-UHFFFAOYSA-N
XLogP4.55
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.95
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 46440776
[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-(2,3-dihydroindol-1-yl)methanone
CID 167990660
[(3R)-3-aminopyrrolidin-1-yl]-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]methanone
CID 119412136
[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 27647717
(3-aminopyrrolidin-1-yl)-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]methanone;dihydrochloride
CID 119482930
[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-(2-methylmorpholin-4-yl)methanone
CID 51293285
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone
CID 27808765
[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119491819
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]methanone
CID 124611791
[4-[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 112815091
(3R)-4-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]morpholine-3-carboxylic acid
CID 125119514
[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]methanone
CID 24550779

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of [2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone (CID 46649391) is [2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone is Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of [2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is AVNZAHPHMBDYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O4S/c1-15-21(32-20(24-15)14-31-17-8-6-16(23)7-9-17)22(28)26-12-10-25(11-13-26)18-4-2-3-5-19(18)27(29)30/h2-9H,10-14H2,1H3.
What are the key properties of [2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 472.95 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 46649391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).