N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methoxy-1-methylpyrazole-4-carboxamide

C12H17N5O2S2 — CID 29270434

IUPACN-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methoxy-1-methylpyrazole-4-carboxamide
SMILESCCCCSc1nnc(NC(=O)c2cn(C)nc2OC)s1
InChIInChI=1S/C12H17N5O2S2/c1-4-5-6-20-12-15-14-11(21-12)13-9(18)8-7-17(2)16-10(8)19-3/h7H,4-6H2,1-3H3,(H,13,14,18)
InChIKeyOJEXCTPSFYTNOM-UHFFFAOYSA-N
MW327.44 g/mol
LogP2.42
Rot. Bonds7

About N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methoxy-1-methylpyrazole-4-carboxamide

N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methoxy-1-methylpyrazole-4-carboxamide (PubChem CID 29270434) has the molecular formula C12H17N5O2S2 and a molecular weight of 327.44 g/mol. Its IUPAC name is N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methoxy-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methoxy-1-methylpyrazole-4-carboxamide
PubChem CID29270434
Molecular FormulaC12H17N5O2S2
Molecular Weight327.44 g/mol
Exact Mass327.08
IUPAC NameN-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methoxy-1-methylpyrazole-4-carboxamide
SMILESCCCCSc1nnc(NC(=O)c2cn(C)nc2OC)s1
InChIInChI=1S/C12H17N5O2S2/c1-4-5-6-20-12-15-14-11(21-12)13-9(18)8-7-17(2)16-10(8)19-3/h7H,4-6H2,1-3H3,(H,13,14,18)
InChIKeyOJEXCTPSFYTNOM-UHFFFAOYSA-N
XLogP2.42
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.44
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 29270607
N-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 121091965
methyl 4-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 29270664
methyl (2R)-2-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 29270613
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3,5-dichloro-4-methoxybenzamide
CID 18848652
3-ethoxy-1-ethyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide
CID 16925467
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methylthiadiazole-5-carboxamide
CID 121029144
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorophenyl)acetamide
CID 19114647
3-methoxy-1-methyl-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)pyrazole-4-carboxamide
CID 45497408
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3-dimethylbutanamide
CID 19228550
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-ethoxyphenoxy)acetamide
CID 19228480
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 19228448

Frequently Asked Questions

What is the IUPAC name of N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methoxy-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methoxy-1-methylpyrazole-4-carboxamide (CID 29270434) is N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methoxy-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methoxy-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methoxy-1-methylpyrazole-4-carboxamide is CCCCSc1nnc(NC(=O)c2cn(C)nc2OC)s1.
What is the InChIKey of N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methoxy-1-methylpyrazole-4-carboxamide?
The InChIKey is OJEXCTPSFYTNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S2/c1-4-5-6-20-12-15-14-11(21-12)13-9(18)8-7-17(2)16-10(8)19-3/h7H,4-6H2,1-3H3,(H,13,14,18).
What are the key properties of N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methoxy-1-methylpyrazole-4-carboxamide?
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methoxy-1-methylpyrazole-4-carboxamide has a molecular weight of 327.44 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methoxy-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 29270434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).