ethyl (2R)-2-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate

C13H17N5O4S2 — CID 29270607

IUPACethyl (2R)-2-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
SMILESCCOC(=O)[C@@H](C)Sc1nnc(NC(=O)c2cn(C)nc2OC)s1
InChIInChI=1S/C13H17N5O4S2/c1-5-22-11(20)7(2)23-13-16-15-12(24-13)14-9(19)8-6-18(3)17-10(8)21-4/h6-7H,5H2,1-4H3,(H,14,15,19)/t7-/m1/s1
InChIKeyXEUVJSZYSDFOQR-SSDOTTSWSA-N
MW371.44 g/mol
LogP1.58
Rot. Bonds7

About ethyl (2R)-2-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate

ethyl (2R)-2-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate (PubChem CID 29270607) has the molecular formula C13H17N5O4S2 and a molecular weight of 371.44 g/mol. Its IUPAC name is ethyl (2R)-2-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
PubChem CID29270607
Molecular FormulaC13H17N5O4S2
Molecular Weight371.44 g/mol
Exact Mass371.07
IUPAC Nameethyl (2R)-2-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
SMILESCCOC(=O)[C@@H](C)Sc1nnc(NC(=O)c2cn(C)nc2OC)s1
InChIInChI=1S/C13H17N5O4S2/c1-5-22-11(20)7(2)23-13-16-15-12(24-13)14-9(19)8-6-18(3)17-10(8)21-4/h6-7H,5H2,1-4H3,(H,14,15,19)/t7-/m1/s1
InChIKeyXEUVJSZYSDFOQR-SSDOTTSWSA-N
XLogP1.58
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.58
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'}

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Related Compounds

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-methoxy-1-methylpyrazole-4-carboxamide
CID 29270434
N-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 121091965
ethyl (2S)-2-[[5-[(3-bromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 93126141
methyl 4-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 29270664
ethyl 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
CID 3170095
ethyl 2-[[5-(3-methoxy-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 16880297
3-methoxy-1-methyl-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)pyrazole-4-carboxamide
CID 45497408
3-ethoxy-1-ethyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide
CID 16925467
ethyl 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 60600433
ethyl (2R)-2-[[5-[(4-methoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate
CID 7587113
ethyl 3-carbamoyl-2-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993535

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
The IUPAC name of ethyl (2R)-2-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate (CID 29270607) is ethyl (2R)-2-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate.
What is the SMILES notation for ethyl (2R)-2-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
The canonical SMILES for ethyl (2R)-2-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate is CCOC(=O)[C@@H](C)Sc1nnc(NC(=O)c2cn(C)nc2OC)s1.
What is the InChIKey of ethyl (2R)-2-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
The InChIKey is XEUVJSZYSDFOQR-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H17N5O4S2/c1-5-22-11(20)7(2)23-13-16-15-12(24-13)14-9(19)8-6-18(3)17-10(8)21-4/h6-7H,5H2,1-4H3,(H,14,15,19)/t7-/m1/s1.
What are the key properties of ethyl (2R)-2-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
ethyl (2R)-2-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate has a molecular weight of 371.44 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 29270607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).