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

C22H20N4O3S2 — CID 25183328

IUPACN-[6-[6-[methyl-(4-methylphenyl)sulfonylamino]-2-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3cccc(N(C)S(=O)(=O)c4ccc(C)cc4)n3)cc2s1
InChIInChI=1S/C22H20N4O3S2/c1-14-7-10-17(11-8-14)31(28,29)26(3)21-6-4-5-18(24-21)16-9-12-19-20(13-16)30-22(25-19)23-15(2)27/h4-13H,1-3H3,(H,23,25,27)
InChIKeyNALGVQVVNQKXFN-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.45
Rot. Bonds5

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

N-[6-[6-[methyl-(4-methylphenyl)sulfonylamino]-2-pyridinyl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 25183328) has the molecular formula C22H20N4O3S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is N-[6-[6-[methyl-(4-methylphenyl)sulfonylamino]-2-pyridinyl]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-[6-[methyl-(4-methylphenyl)sulfonylamino]-2-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
PubChem CID25183328
Molecular FormulaC22H20N4O3S2
Molecular Weight452.56 g/mol
Exact Mass452.10
IUPAC NameN-[6-[6-[methyl-(4-methylphenyl)sulfonylamino]-2-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3cccc(N(C)S(=O)(=O)c4ccc(C)cc4)n3)cc2s1
InChIInChI=1S/C22H20N4O3S2/c1-14-7-10-17(11-8-14)31(28,29)26(3)21-6-4-5-18(24-21)16-9-12-19-20(13-16)30-22(25-19)23-15(2)27/h4-13H,1-3H3,(H,23,25,27)
InChIKeyNALGVQVVNQKXFN-UHFFFAOYSA-N
XLogP4.45
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-[6-[methyl-(4-methylphenyl)sulfonylamino]-2-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[6-[6-[methyl-(4-methylphenyl)sulfonylamino]-2-pyridinyl]-1,3-benzothiazol-2-yl]acetamide (CID 25183328) is N-[6-[6-[methyl-(4-methylphenyl)sulfonylamino]-2-pyridinyl]-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[6-[6-[methyl-(4-methylphenyl)sulfonylamino]-2-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[6-[6-[methyl-(4-methylphenyl)sulfonylamino]-2-pyridinyl]-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2ccc(-c3cccc(N(C)S(=O)(=O)c4ccc(C)cc4)n3)cc2s1.
What is the InChIKey of N-[6-[6-[methyl-(4-methylphenyl)sulfonylamino]-2-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is NALGVQVVNQKXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S2/c1-14-7-10-17(11-8-14)31(28,29)26(3)21-6-4-5-18(24-21)16-9-12-19-20(13-16)30-22(25-19)23-15(2)27/h4-13H,1-3H3,(H,23,25,27).
What are the key properties of N-[6-[6-[methyl-(4-methylphenyl)sulfonylamino]-2-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
N-[6-[6-[methyl-(4-methylphenyl)sulfonylamino]-2-pyridinyl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 452.56 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[6-[methyl-(4-methylphenyl)sulfonylamino]-2-pyridinyl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 25183328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).