4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide

C28H27ClN4O2S — CID 44532763

IUPAC4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide
SMILESCOc1ccc(NC(=O)c2ccc(-c3nc(-c4ccc(Cl)cc4)cs3)cc2)cc1N1CCN(C)CC1
InChIInChI=1S/C28H27ClN4O2S/c1-32-13-15-33(16-14-32)25-17-23(11-12-26(25)35-2)30-27(34)20-3-5-21(6-4-20)28-31-24(18-36-28)19-7-9-22(29)10-8-19/h3-12,17-18H,13-16H2,1-2H3,(H,30,34)
InChIKeyNSMVFEPWKGFMNQ-UHFFFAOYSA-N
MW519.07 g/mol
LogP6.14
Rot. Bonds6

About 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide

4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide (PubChem CID 44532763) has the molecular formula C28H27ClN4O2S and a molecular weight of 519.07 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide
PubChem CID44532763
Molecular FormulaC28H27ClN4O2S
Molecular Weight519.07 g/mol
Exact Mass518.15
IUPAC Name4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide
SMILESCOc1ccc(NC(=O)c2ccc(-c3nc(-c4ccc(Cl)cc4)cs3)cc2)cc1N1CCN(C)CC1
InChIInChI=1S/C28H27ClN4O2S/c1-32-13-15-33(16-14-32)25-17-23(11-12-26(25)35-2)30-27(34)20-3-5-21(6-4-20)28-31-24(18-36-28)19-7-9-22(29)10-8-19/h3-12,17-18H,13-16H2,1-2H3,(H,30,34)
InChIKeyNSMVFEPWKGFMNQ-UHFFFAOYSA-N
XLogP6.14
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.07
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide
CID 44532764
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-(4-phenyl-1,3-thiazol-2-yl)benzamide;oxalic acid
CID 44533077
3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[5-(diethylamino)-2-ethoxyphenyl]-5-[(3R)-3-methylpiperazine-1-carbonyl]-6-(2-methylprop-1-enyl)pyridin-2-one
CID 155561191
N-(4-(4-(2-Methoxyphenyl)piperazin-1-yl)butyl)-4-(thiazol-4-yl)benzamide
CID 91885413
N-(2-methoxyphenyl)-4-(2-methyl-1,3-thiazol-4-yl)benzamide
CID 892622
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 44211993
N-o-methoxyphenyl-4-{[4-(p-chlorophenyl)-1,3-thiazol-2-yl]methyl}-1-piperazinecarboxamide
CID 30868815
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 22459288
3-[4-(4-Chlorophenyl)-1,3-thiazol-2-yl]-1-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(2-methylprop-1-enyl)-5-(piperazine-1-carbonyl)pyridin-2-one
CID 137547987
1-(5-Chloro-2-ethoxyphenyl)-3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(2-methylprop-1-enyl)-5-(piperazine-1-carbonyl)pyridin-2-one
CID 137548003
3-[4-(4-Chlorophenyl)-1,3-thiazol-2-yl]-1-(2-ethoxy-6-fluorophenyl)-6-(2-methylprop-1-enyl)-5-(piperazine-1-carbonyl)pyridin-2-one
CID 137548057
3-[4-(4-Chlorophenyl)-1,3-thiazol-2-yl]-1-(2-ethoxy-5-fluorophenyl)-6-(2-methylprop-1-enyl)-5-(piperazine-1-carbonyl)pyridin-2-one
CID 137548322

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide?
The IUPAC name of 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide (CID 44532763) is 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide?
The canonical SMILES for 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide is COc1ccc(NC(=O)c2ccc(-c3nc(-c4ccc(Cl)cc4)cs3)cc2)cc1N1CCN(C)CC1.
What is the InChIKey of 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide?
The InChIKey is NSMVFEPWKGFMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O2S/c1-32-13-15-33(16-14-32)25-17-23(11-12-26(25)35-2)30-27(34)20-3-5-21(6-4-20)28-31-24(18-36-28)19-7-9-22(29)10-8-19/h3-12,17-18H,13-16H2,1-2H3,(H,30,34).
What are the key properties of 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide?
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide has a molecular weight of 519.07 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide is sourced from PubChem (CID 44532763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).