N-[6-[2-[methyl-(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide

C21H19N5O3S2 — CID 51354023

IUPACN-[6-[2-[methyl-(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3ccnc(N(C)S(=O)(=O)c4ccc(C)cc4)n3)cc2s1
InChIInChI=1S/C21H19N5O3S2/c1-13-4-7-16(8-5-13)31(28,29)26(3)20-22-11-10-17(24-20)15-6-9-18-19(12-15)30-21(25-18)23-14(2)27/h4-12H,1-3H3,(H,23,25,27)
InChIKeyCJVXPWZJWZDNTG-UHFFFAOYSA-N
MW453.55 g/mol
LogP3.85
Rot. Bonds5

About N-[6-[2-[methyl-(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide

N-[6-[2-[methyl-(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 51354023) has the molecular formula C21H19N5O3S2 and a molecular weight of 453.55 g/mol. Its IUPAC name is N-[6-[2-[methyl-(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-[2-[methyl-(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
PubChem CID51354023
Molecular FormulaC21H19N5O3S2
Molecular Weight453.55 g/mol
Exact Mass453.09
IUPAC NameN-[6-[2-[methyl-(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3ccnc(N(C)S(=O)(=O)c4ccc(C)cc4)n3)cc2s1
InChIInChI=1S/C21H19N5O3S2/c1-13-4-7-16(8-5-13)31(28,29)26(3)20-22-11-10-17(24-20)15-6-9-18-19(12-15)30-21(25-18)23-14(2)27/h4-12H,1-3H3,(H,23,25,27)
InChIKeyCJVXPWZJWZDNTG-UHFFFAOYSA-N
XLogP3.85
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[6-[2-[methyl-(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-[methyl-(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[6-[2-[methyl-(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide (CID 51354023) is N-[6-[2-[methyl-(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[6-[2-[methyl-(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[6-[2-[methyl-(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2ccc(-c3ccnc(N(C)S(=O)(=O)c4ccc(C)cc4)n3)cc2s1.
What is the InChIKey of N-[6-[2-[methyl-(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is CJVXPWZJWZDNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S2/c1-13-4-7-16(8-5-13)31(28,29)26(3)20-22-11-10-17(24-20)15-6-9-18-19(12-15)30-21(25-18)23-14(2)27/h4-12H,1-3H3,(H,23,25,27).
What are the key properties of N-[6-[2-[methyl-(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
N-[6-[2-[methyl-(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 453.55 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-[methyl-(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 51354023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).