N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide

C17H20N4O3S2 — CID 55477153

IUPACN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1CCC(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1
InChIInChI=1S/C17H20N4O3S2/c1-10-13(11(2)21(3)20-10)6-8-16(22)19-17-18-14-7-5-12(26(4,23)24)9-15(14)25-17/h5,7,9H,6,8H2,1-4H3,(H,18,19,22)
InChIKeyCHOCYTFACKPFDH-UHFFFAOYSA-N
MW392.51 g/mol
LogP2.62
Rot. Bonds5

About N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide

N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide (PubChem CID 55477153) has the molecular formula C17H20N4O3S2 and a molecular weight of 392.51 g/mol. Its IUPAC name is N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide.

Molecular Properties

Compound NameN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
PubChem CID55477153
Molecular FormulaC17H20N4O3S2
Molecular Weight392.51 g/mol
Exact Mass392.10
IUPAC NameN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1CCC(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1
InChIInChI=1S/C17H20N4O3S2/c1-10-13(11(2)21(3)20-10)6-8-16(22)19-17-18-14-7-5-12(26(4,23)24)9-15(14)25-17/h5,7,9H,6,8H2,1-4H3,(H,18,19,22)
InChIKeyCHOCYTFACKPFDH-UHFFFAOYSA-N
XLogP2.62
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-methylsulfonylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 51290114
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)decanamide
CID 4674921
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide
CID 108787890
2-(3,4-dimethylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 2666726
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 16800144
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 51123615
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 2349260
3-cyclohexyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 1222303
4-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide
CID 18585976
2-(azepan-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 650783
2-(4-bromophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 2059533
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 43038588

Frequently Asked Questions

What is the IUPAC name of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The IUPAC name of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide (CID 55477153) is N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide.
What is the SMILES notation for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The canonical SMILES for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide is Cc1nn(C)c(C)c1CCC(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1.
What is the InChIKey of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The InChIKey is CHOCYTFACKPFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S2/c1-10-13(11(2)21(3)20-10)6-8-16(22)19-17-18-14-7-5-12(26(4,23)24)9-15(14)25-17/h5,7,9H,6,8H2,1-4H3,(H,18,19,22).
What are the key properties of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide has a molecular weight of 392.51 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide is sourced from PubChem (CID 55477153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).