N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

C22H24N4O3S2 — CID 2423307

IUPACN-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N4CCN(C)CC4)c3)n2)cc1
InChIInChI=1S/C22H24N4O3S2/c1-16-6-8-17(9-7-16)20-15-30-22(23-20)24-21(27)18-4-3-5-19(14-18)31(28,29)26-12-10-25(2)11-13-26/h3-9,14-15H,10-13H2,1-2H3,(H,23,24,27)
InChIKeyMYNUYQKSVGVYJH-UHFFFAOYSA-N
MW456.59 g/mol
LogP3.31
Rot. Bonds5

About N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 2423307) has the molecular formula C22H24N4O3S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
PubChem CID2423307
Molecular FormulaC22H24N4O3S2
Molecular Weight456.59 g/mol
Exact Mass456.13
IUPAC NameN-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N4CCN(C)CC4)c3)n2)cc1
InChIInChI=1S/C22H24N4O3S2/c1-16-6-8-17(9-7-16)20-15-30-22(23-20)24-21(27)18-4-3-5-19(14-18)31(28,29)26-12-10-25(2)11-13-26/h3-9,14-15H,10-13H2,1-2H3,(H,23,24,27)
InChIKeyMYNUYQKSVGVYJH-UHFFFAOYSA-N
XLogP3.31
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (CID 2423307) is N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is Cc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N4CCN(C)CC4)c3)n2)cc1.
What is the InChIKey of N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is MYNUYQKSVGVYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S2/c1-16-6-8-17(9-7-16)20-15-30-22(23-20)24-21(27)18-4-3-5-19(14-18)31(28,29)26-12-10-25(2)11-13-26/h3-9,14-15H,10-13H2,1-2H3,(H,23,24,27).
What are the key properties of N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 456.59 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 2423307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).