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

C12H15N5O4S2 — CID 29270613

IUPACmethyl (2R)-2-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
SMILESCOC(=O)[C@@H](C)Sc1nnc(NC(=O)c2cn(C)nc2OC)s1
InChIInChI=1S/C12H15N5O4S2/c1-6(10(19)21-4)22-12-15-14-11(23-12)13-8(18)7-5-17(2)16-9(7)20-3/h5-6H,1-4H3,(H,13,14,18)/t6-/m1/s1
InChIKeyJOTOFOKCGDWJTD-ZCFIWIBFSA-N
MW357.42 g/mol
LogP1.19
Rot. Bonds6

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

methyl (2R)-2-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate (PubChem CID 29270613) has the molecular formula C12H15N5O4S2 and a molecular weight of 357.42 g/mol. Its IUPAC name is methyl (2R)-2-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
PubChem CID29270613
Molecular FormulaC12H15N5O4S2
Molecular Weight357.42 g/mol
Exact Mass357.06
IUPAC Namemethyl (2R)-2-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
SMILESCOC(=O)[C@@H](C)Sc1nnc(NC(=O)c2cn(C)nc2OC)s1
InChIInChI=1S/C12H15N5O4S2/c1-6(10(19)21-4)22-12-15-14-11(23-12)13-8(18)7-5-17(2)16-9(7)20-3/h5-6H,1-4H3,(H,13,14,18)/t6-/m1/s1
InChIKeyJOTOFOKCGDWJTD-ZCFIWIBFSA-N
XLogP1.19
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 51.19
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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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
The IUPAC name of methyl (2R)-2-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate (CID 29270613) is methyl (2R)-2-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate.
What is the SMILES notation for methyl (2R)-2-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
The canonical SMILES for methyl (2R)-2-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate is COC(=O)[C@@H](C)Sc1nnc(NC(=O)c2cn(C)nc2OC)s1.
What is the InChIKey of methyl (2R)-2-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
The InChIKey is JOTOFOKCGDWJTD-ZCFIWIBFSA-N. The full InChI is InChI=1S/C12H15N5O4S2/c1-6(10(19)21-4)22-12-15-14-11(23-12)13-8(18)7-5-17(2)16-9(7)20-3/h5-6H,1-4H3,(H,13,14,18)/t6-/m1/s1.
What are the key properties of methyl (2R)-2-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
methyl (2R)-2-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate has a molecular weight of 357.42 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 29270613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).