N-[3-(dimethylcarbamoyl)-1,5-dimethylpyrazol-4-yl]-N'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanediamide

C17H23N7O3S2 — CID 95747865

IUPACN-[3-(dimethylcarbamoyl)-1,5-dimethylpyrazol-4-yl]-N'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanediamide
SMILESC=CCSc1nnc(NC(=O)CCC(=O)Nc2c(C(=O)N(C)C)nn(C)c2C)s1
InChIInChI=1S/C17H23N7O3S2/c1-6-9-28-17-21-20-16(29-17)19-12(26)8-7-11(25)18-13-10(2)24(5)22-14(13)15(27)23(3)4/h6H,1,7-9H2,2-5H3,(H,18,25)(H,19,20,26)
InChIKeyVLLNTQQQHOWGTE-UHFFFAOYSA-N
MW437.55 g/mol
LogP1.92
Rot. Bonds9

About N-[3-(dimethylcarbamoyl)-1,5-dimethylpyrazol-4-yl]-N'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanediamide

N-[3-(dimethylcarbamoyl)-1,5-dimethylpyrazol-4-yl]-N'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanediamide (PubChem CID 95747865) has the molecular formula C17H23N7O3S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is N-[3-(dimethylcarbamoyl)-1,5-dimethylpyrazol-4-yl]-N'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN-[3-(dimethylcarbamoyl)-1,5-dimethylpyrazol-4-yl]-N'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanediamide
PubChem CID95747865
Molecular FormulaC17H23N7O3S2
Molecular Weight437.55 g/mol
Exact Mass437.13
IUPAC NameN-[3-(dimethylcarbamoyl)-1,5-dimethylpyrazol-4-yl]-N'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanediamide
SMILESC=CCSc1nnc(NC(=O)CCC(=O)Nc2c(C(=O)N(C)C)nn(C)c2C)s1
InChIInChI=1S/C17H23N7O3S2/c1-6-9-28-17-21-20-16(29-17)19-12(26)8-7-11(25)18-13-10(2)24(5)22-14(13)15(27)23(3)4/h6H,1,7-9H2,2-5H3,(H,18,25)(H,19,20,26)
InChIKeyVLLNTQQQHOWGTE-UHFFFAOYSA-N
XLogP1.92
TPSA122.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-[3-(dimethylcarbamoyl)-1,5-dimethylpyrazol-4-yl]-N'-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanediamide
CID 95747867
2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 8603189
2-(4-methylphenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 26902410
4-(2-methyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100654975
4-acetamido-N,N,1,5-tetramethylpyrazole-3-carboxamide
CID 95748088
2-[(4-methylphenyl)methylsulfanyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 92507887
N-[1-(2-phenylethyl)pyrazol-4-yl]-N'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanediamide
CID 95744584
3-(4-methoxyphenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 8697334
2-(2,3,4,5,6-pentafluorophenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 24555010
4-(2,3-dimethyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100570876
4-phenoxy-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 8697412
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 4965542

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylcarbamoyl)-1,5-dimethylpyrazol-4-yl]-N'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanediamide?
The IUPAC name of N-[3-(dimethylcarbamoyl)-1,5-dimethylpyrazol-4-yl]-N'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanediamide (CID 95747865) is N-[3-(dimethylcarbamoyl)-1,5-dimethylpyrazol-4-yl]-N'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanediamide.
What is the SMILES notation for N-[3-(dimethylcarbamoyl)-1,5-dimethylpyrazol-4-yl]-N'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanediamide?
The canonical SMILES for N-[3-(dimethylcarbamoyl)-1,5-dimethylpyrazol-4-yl]-N'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanediamide is C=CCSc1nnc(NC(=O)CCC(=O)Nc2c(C(=O)N(C)C)nn(C)c2C)s1.
What is the InChIKey of N-[3-(dimethylcarbamoyl)-1,5-dimethylpyrazol-4-yl]-N'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanediamide?
The InChIKey is VLLNTQQQHOWGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N7O3S2/c1-6-9-28-17-21-20-16(29-17)19-12(26)8-7-11(25)18-13-10(2)24(5)22-14(13)15(27)23(3)4/h6H,1,7-9H2,2-5H3,(H,18,25)(H,19,20,26).
What are the key properties of N-[3-(dimethylcarbamoyl)-1,5-dimethylpyrazol-4-yl]-N'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanediamide?
N-[3-(dimethylcarbamoyl)-1,5-dimethylpyrazol-4-yl]-N'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanediamide has a molecular weight of 437.55 g/mol, XLogP of 1.92, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylcarbamoyl)-1,5-dimethylpyrazol-4-yl]-N'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanediamide is sourced from PubChem (CID 95747865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).