3-(4-iodo-3-methylpyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide

C15H15IN4OS — CID 19549923

IUPAC3-(4-iodo-3-methylpyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
SMILESCc1ccc2nc(NC(=O)CCn3cc(I)c(C)n3)sc2c1
InChIInChI=1S/C15H15IN4OS/c1-9-3-4-12-13(7-9)22-15(17-12)18-14(21)5-6-20-8-11(16)10(2)19-20/h3-4,7-8H,5-6H2,1-2H3,(H,17,18,21)
InChIKeyRDSMVNJOSJEHCO-UHFFFAOYSA-N
MW426.28 g/mol
LogP3.74
Rot. Bonds4

About 3-(4-iodo-3-methylpyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide

3-(4-iodo-3-methylpyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide (PubChem CID 19549923) has the molecular formula C15H15IN4OS and a molecular weight of 426.28 g/mol. Its IUPAC name is 3-(4-iodo-3-methylpyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(4-iodo-3-methylpyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
PubChem CID19549923
Molecular FormulaC15H15IN4OS
Molecular Weight426.28 g/mol
Exact Mass426.00
IUPAC Name3-(4-iodo-3-methylpyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
SMILESCc1ccc2nc(NC(=O)CCn3cc(I)c(C)n3)sc2c1
InChIInChI=1S/C15H15IN4OS/c1-9-3-4-12-13(7-9)22-15(17-12)18-14(21)5-6-20-8-11(16)10(2)19-20/h3-4,7-8H,5-6H2,1-2H3,(H,17,18,21)
InChIKeyRDSMVNJOSJEHCO-UHFFFAOYSA-N
XLogP3.74
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.28
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 19559947
2-(4-chloro-3-methylpyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 19521013
3-(2,5-dioxopyrrolidin-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 18126296
methyl 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate
CID 110756987
3-(4-chloro-5-methylpyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 19552362
N-(6-methyl-1,3-benzothiazol-2-yl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 18126299
3-(tert-butylamino)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 60851102
N-(2-hydroxyethyl)-N'-(6-methyl-1,3-benzothiazol-2-yl)butanediamide
CID 2067233
N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 682912
N-(6-methyl-1,3-benzothiazol-2-yl)-3-(2-oxo-1,3-oxazolidin-3-yl)propanamide
CID 110686960
2-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 836502
N-(6-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylbutanamide
CID 59725477

Frequently Asked Questions

What is the IUPAC name of 3-(4-iodo-3-methylpyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 3-(4-iodo-3-methylpyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide (CID 19549923) is 3-(4-iodo-3-methylpyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 3-(4-iodo-3-methylpyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 3-(4-iodo-3-methylpyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide is Cc1ccc2nc(NC(=O)CCn3cc(I)c(C)n3)sc2c1.
What is the InChIKey of 3-(4-iodo-3-methylpyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is RDSMVNJOSJEHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15IN4OS/c1-9-3-4-12-13(7-9)22-15(17-12)18-14(21)5-6-20-8-11(16)10(2)19-20/h3-4,7-8H,5-6H2,1-2H3,(H,17,18,21).
What are the key properties of 3-(4-iodo-3-methylpyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide?
3-(4-iodo-3-methylpyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 426.28 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iodo-3-methylpyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 19549923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).