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

C20H17N5O3S2 — CID 51354022

IUPACN-[6-[2-[(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3ccnc(NS(=O)(=O)c4ccc(C)cc4)n3)cc2s1
InChIInChI=1S/C20H17N5O3S2/c1-12-3-6-15(7-4-12)30(27,28)25-19-21-10-9-16(23-19)14-5-8-17-18(11-14)29-20(24-17)22-13(2)26/h3-11H,1-2H3,(H,21,23,25)(H,22,24,26)
InChIKeyRVCFUPFVNDAYNL-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.82
Rot. Bonds5

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

N-[6-[2-[(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 51354022) has the molecular formula C20H17N5O3S2 and a molecular weight of 439.52 g/mol. Its IUPAC name is N-[6-[2-[(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-[2-[(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
PubChem CID51354022
Molecular FormulaC20H17N5O3S2
Molecular Weight439.52 g/mol
Exact Mass439.08
IUPAC NameN-[6-[2-[(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3ccnc(NS(=O)(=O)c4ccc(C)cc4)n3)cc2s1
InChIInChI=1S/C20H17N5O3S2/c1-12-3-6-15(7-4-12)30(27,28)25-19-21-10-9-16(23-19)14-5-8-17-18(11-14)29-20(24-17)22-13(2)26/h3-11H,1-2H3,(H,21,23,25)(H,22,24,26)
InChIKeyRVCFUPFVNDAYNL-UHFFFAOYSA-N
XLogP3.82
TPSA113.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-[(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[6-[2-[(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide (CID 51354022) is N-[6-[2-[(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[6-[2-[(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[6-[2-[(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2ccc(-c3ccnc(NS(=O)(=O)c4ccc(C)cc4)n3)cc2s1.
What is the InChIKey of N-[6-[2-[(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is RVCFUPFVNDAYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3S2/c1-12-3-6-15(7-4-12)30(27,28)25-19-21-10-9-16(23-19)14-5-8-17-18(11-14)29-20(24-17)22-13(2)26/h3-11H,1-2H3,(H,21,23,25)(H,22,24,26).
What are the key properties of N-[6-[2-[(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
N-[6-[2-[(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 439.52 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-[(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 51354022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).