methyl 4-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate

C17H17N5O4S2 — CID 29270664

IUPACmethyl 4-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nnc(NC(=O)c3cn(C)nc3OC)s2)cc1
InChIInChI=1S/C17H17N5O4S2/c1-22-8-12(14(21-22)25-2)13(23)18-16-19-20-17(28-16)27-9-10-4-6-11(7-5-10)15(24)26-3/h4-8H,9H2,1-3H3,(H,18,19,23)
InChIKeyDPNFQHSKXIZMMS-UHFFFAOYSA-N
MW419.49 g/mol
LogP2.61
Rot. Bonds7

About methyl 4-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate

methyl 4-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate (PubChem CID 29270664) has the molecular formula C17H17N5O4S2 and a molecular weight of 419.49 g/mol. Its IUPAC name is methyl 4-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
PubChem CID29270664
Molecular FormulaC17H17N5O4S2
Molecular Weight419.49 g/mol
Exact Mass419.07
IUPAC Namemethyl 4-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nnc(NC(=O)c3cn(C)nc3OC)s2)cc1
InChIInChI=1S/C17H17N5O4S2/c1-22-8-12(14(21-22)25-2)13(23)18-16-19-20-17(28-16)27-9-10-4-6-11(7-5-10)15(24)26-3/h4-8H,9H2,1-3H3,(H,18,19,23)
InChIKeyDPNFQHSKXIZMMS-UHFFFAOYSA-N
XLogP2.61
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 4-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4812449
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methoxy-1-methylpyrazole-4-carboxamide
CID 29270434
methyl 4-[[5-[(5-methylthiophene-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4812447
methyl 4-[[5-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4812455
methyl 4-[[5-[(3,4-dimethylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 7944071
methyl 4-[[5-(acetylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 2412832
methyl 4-[[5-[(3-methylthiophene-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 7944051
N-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 121091965
methyl (2R)-2-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 29270613
methyl 4-[[5-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 121030331
methyl 4-[[5-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4661551
methyl 4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 2617454

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate (CID 29270664) is methyl 4-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2nnc(NC(=O)c3cn(C)nc3OC)s2)cc1.
What is the InChIKey of methyl 4-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate?
The InChIKey is DPNFQHSKXIZMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O4S2/c1-22-8-12(14(21-22)25-2)13(23)18-16-19-20-17(28-16)27-9-10-4-6-11(7-5-10)15(24)26-3/h4-8H,9H2,1-3H3,(H,18,19,23).
What are the key properties of methyl 4-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate?
methyl 4-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate has a molecular weight of 419.49 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 29270664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).