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

C16H18N4OS2 — CID 46610269

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1NC(=O)C(C)Sc1nc2ccccc2s1
InChIInChI=1S/C16H18N4OS2/c1-9-14(10(2)20(4)19-9)18-15(21)11(3)22-16-17-12-7-5-6-8-13(12)23-16/h5-8,11H,1-4H3,(H,18,21)
InChIKeyGZNHHIWONPJJLS-UHFFFAOYSA-N
MW346.48 g/mol
LogP3.77
Rot. Bonds4

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

2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide (PubChem CID 46610269) has the molecular formula C16H18N4OS2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
PubChem CID46610269
Molecular FormulaC16H18N4OS2
Molecular Weight346.48 g/mol
Exact Mass346.09
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1NC(=O)C(C)Sc1nc2ccccc2s1
InChIInChI=1S/C16H18N4OS2/c1-9-14(10(2)20(4)19-9)18-15(21)11(3)22-16-17-12-7-5-6-8-13(12)23-16/h5-8,11H,1-4H3,(H,18,21)
InChIKeyGZNHHIWONPJJLS-UHFFFAOYSA-N
XLogP3.77
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 7756921
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,6-dibromo-4-methylphenyl)propanamide
CID 41093129
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,6-dibromo-4-methylphenyl)propanamide
CID 41093130
(2R)-2-naphthalen-2-ylsulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8883520
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 41323684
(2R)-2-(4-methylquinolin-2-yl)sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 41041760
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-fluorophenyl)propanamide
CID 2621017
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluorophenyl)propanamide
CID 7756911
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-chlorophenyl)propanamide
CID 7865333
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,4-dimethylphenyl)propanamide
CID 46620299
(2R)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8880894
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-ethylphenyl)propanamide
CID 7865177

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide (CID 46610269) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide is Cc1nn(C)c(C)c1NC(=O)C(C)Sc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The InChIKey is GZNHHIWONPJJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS2/c1-9-14(10(2)20(4)19-9)18-15(21)11(3)22-16-17-12-7-5-6-8-13(12)23-16/h5-8,11H,1-4H3,(H,18,21).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide has a molecular weight of 346.48 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide is sourced from PubChem (CID 46610269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).