N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide

C13H18N4OS2 — CID 43546554

IUPACN-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
SMILESCc1nc(CSCCC(=O)Nc2c(C)n[nH]c2C)cs1
InChIInChI=1S/C13H18N4OS2/c1-8-13(9(2)17-16-8)15-12(18)4-5-19-6-11-7-20-10(3)14-11/h7H,4-6H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyGCAJOQSHLWSMOR-UHFFFAOYSA-N
MW310.45 g/mol
LogP3.05
Rot. Bonds6

About N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide

N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide (PubChem CID 43546554) has the molecular formula C13H18N4OS2 and a molecular weight of 310.45 g/mol. Its IUPAC name is N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide.

Molecular Properties

Compound NameN-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
PubChem CID43546554
Molecular FormulaC13H18N4OS2
Molecular Weight310.45 g/mol
Exact Mass310.09
IUPAC NameN-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
SMILESCc1nc(CSCCC(=O)Nc2c(C)n[nH]c2C)cs1
InChIInChI=1S/C13H18N4OS2/c1-8-13(9(2)17-16-8)15-12(18)4-5-19-6-11-7-20-10(3)14-11/h7H,4-6H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyGCAJOQSHLWSMOR-UHFFFAOYSA-N
XLogP3.05
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.45
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 71893485
1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(4-ethyl-1,3-thiazol-2-yl)urea
CID 75434350
2-tert-butyl-N-[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 146131541
N-[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]-2-(2,5-dimethyl-1,3-thiazol-4-yl)acetamide
CID 146131542
2-cyano-N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide
CID 167892842
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 71861594
N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-diene-1-carboxamide
CID 147962150
2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 7715758
3-(3,5-dimethylpyrazol-1-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propanamide
CID 30085535
2-(2-methyl-1,3-thiazol-4-yl)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 38105261
2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
CID 43250632
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetamide
CID 43546450

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide?
The IUPAC name of N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide (CID 43546554) is N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide.
What is the SMILES notation for N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide?
The canonical SMILES for N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide is Cc1nc(CSCCC(=O)Nc2c(C)n[nH]c2C)cs1.
What is the InChIKey of N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide?
The InChIKey is GCAJOQSHLWSMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS2/c1-8-13(9(2)17-16-8)15-12(18)4-5-19-6-11-7-20-10(3)14-11/h7H,4-6H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide?
N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide has a molecular weight of 310.45 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide is sourced from PubChem (CID 43546554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).