5-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-2-propylsulfonylpyrimidine-4-carboxamide

C16H15BrN4O3S2 — CID 35181660

IUPAC5-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-2-propylsulfonylpyrimidine-4-carboxamide
SMILESCCCS(=O)(=O)c1ncc(Br)c(C(=O)Nc2nc3ccc(C)cc3s2)n1
InChIInChI=1S/C16H15BrN4O3S2/c1-3-6-26(23,24)16-18-8-10(17)13(20-16)14(22)21-15-19-11-5-4-9(2)7-12(11)25-15/h4-5,7-8H,3,6H2,1-2H3,(H,19,21,22)
InChIKeyXTENAVCINAFUDP-UHFFFAOYSA-N
MW455.36 g/mol
LogP3.59
Rot. Bonds5

About 5-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-2-propylsulfonylpyrimidine-4-carboxamide

5-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-2-propylsulfonylpyrimidine-4-carboxamide (PubChem CID 35181660) has the molecular formula C16H15BrN4O3S2 and a molecular weight of 455.36 g/mol. Its IUPAC name is 5-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-2-propylsulfonylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-2-propylsulfonylpyrimidine-4-carboxamide
PubChem CID35181660
Molecular FormulaC16H15BrN4O3S2
Molecular Weight455.36 g/mol
Exact Mass453.98
IUPAC Name5-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-2-propylsulfonylpyrimidine-4-carboxamide
SMILESCCCS(=O)(=O)c1ncc(Br)c(C(=O)Nc2nc3ccc(C)cc3s2)n1
InChIInChI=1S/C16H15BrN4O3S2/c1-3-6-26(23,24)16-18-8-10(17)13(20-16)14(22)21-15-19-11-5-4-9(2)7-12(11)25-15/h4-5,7-8H,3,6H2,1-2H3,(H,19,21,22)
InChIKeyXTENAVCINAFUDP-UHFFFAOYSA-N
XLogP3.59
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.36
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7578603
4-bromo-1-ethyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrazole-5-carboxamide
CID 19476680
4-bromo-3-hydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 103830434
2-N,5-N-bis(6-methyl-1,3-benzothiazol-2-yl)pyridine-2,5-dicarboxamide
CID 4652334
3-amino-4-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 61091774
3-bromo-5-chloro-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 107951417
3-amino-N-(6-methyl-1,3-benzothiazol-2-yl)pyridine-2-carboxamide
CID 104740830
4-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135803309
(2S)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
CID 681042
2-(4-bromo-5-methylpyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 19517786
3,5-dichloro-N-(6-methyl-1,3-benzothiazol-2-yl)-4-propoxybenzamide
CID 18854098
4-(cyclopropylsulfamoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 35983360

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-2-propylsulfonylpyrimidine-4-carboxamide?
The IUPAC name of 5-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-2-propylsulfonylpyrimidine-4-carboxamide (CID 35181660) is 5-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-2-propylsulfonylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-2-propylsulfonylpyrimidine-4-carboxamide?
The canonical SMILES for 5-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-2-propylsulfonylpyrimidine-4-carboxamide is CCCS(=O)(=O)c1ncc(Br)c(C(=O)Nc2nc3ccc(C)cc3s2)n1.
What is the InChIKey of 5-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-2-propylsulfonylpyrimidine-4-carboxamide?
The InChIKey is XTENAVCINAFUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4O3S2/c1-3-6-26(23,24)16-18-8-10(17)13(20-16)14(22)21-15-19-11-5-4-9(2)7-12(11)25-15/h4-5,7-8H,3,6H2,1-2H3,(H,19,21,22).
What are the key properties of 5-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-2-propylsulfonylpyrimidine-4-carboxamide?
5-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-2-propylsulfonylpyrimidine-4-carboxamide has a molecular weight of 455.36 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-2-propylsulfonylpyrimidine-4-carboxamide is sourced from PubChem (CID 35181660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).