methyl 3-[5-[(2-pyrazol-1-yl-1,3-thiazol-5-yl)methylcarbamoylamino]-1,3,4-thiadiazol-2-yl]propanoate

C14H15N7O3S2 — CID 167911410

IUPACmethyl 3-[5-[(2-pyrazol-1-yl-1,3-thiazol-5-yl)methylcarbamoylamino]-1,3,4-thiadiazol-2-yl]propanoate
SMILESCOC(=O)CCc1nnc(NC(=O)NCc2cnc(-n3cccn3)s2)s1
InChIInChI=1S/C14H15N7O3S2/c1-24-11(22)4-3-10-19-20-13(26-10)18-12(23)15-7-9-8-16-14(25-9)21-6-2-5-17-21/h2,5-6,8H,3-4,7H2,1H3,(H2,15,18,20,23)
InChIKeyFSTODULKUPAXDR-UHFFFAOYSA-N
MW393.45 g/mol
LogP1.61
Rot. Bonds7

About methyl 3-[5-[(2-pyrazol-1-yl-1,3-thiazol-5-yl)methylcarbamoylamino]-1,3,4-thiadiazol-2-yl]propanoate

methyl 3-[5-[(2-pyrazol-1-yl-1,3-thiazol-5-yl)methylcarbamoylamino]-1,3,4-thiadiazol-2-yl]propanoate (PubChem CID 167911410) has the molecular formula C14H15N7O3S2 and a molecular weight of 393.45 g/mol. Its IUPAC name is methyl 3-[5-[(2-pyrazol-1-yl-1,3-thiazol-5-yl)methylcarbamoylamino]-1,3,4-thiadiazol-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-[(2-pyrazol-1-yl-1,3-thiazol-5-yl)methylcarbamoylamino]-1,3,4-thiadiazol-2-yl]propanoate
PubChem CID167911410
Molecular FormulaC14H15N7O3S2
Molecular Weight393.45 g/mol
Exact Mass393.07
IUPAC Namemethyl 3-[5-[(2-pyrazol-1-yl-1,3-thiazol-5-yl)methylcarbamoylamino]-1,3,4-thiadiazol-2-yl]propanoate
SMILESCOC(=O)CCc1nnc(NC(=O)NCc2cnc(-n3cccn3)s2)s1
InChIInChI=1S/C14H15N7O3S2/c1-24-11(22)4-3-10-19-20-13(26-10)18-12(23)15-7-9-8-16-14(25-9)21-6-2-5-17-21/h2,5-6,8H,3-4,7H2,1H3,(H2,15,18,20,23)
InChIKeyFSTODULKUPAXDR-UHFFFAOYSA-N
XLogP1.61
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[(2-pyrazol-1-yl-1,3-thiazol-5-yl)methylcarbamoylamino]-1,3,4-thiadiazol-2-yl]propanoate?
The IUPAC name of methyl 3-[5-[(2-pyrazol-1-yl-1,3-thiazol-5-yl)methylcarbamoylamino]-1,3,4-thiadiazol-2-yl]propanoate (CID 167911410) is methyl 3-[5-[(2-pyrazol-1-yl-1,3-thiazol-5-yl)methylcarbamoylamino]-1,3,4-thiadiazol-2-yl]propanoate.
What is the SMILES notation for methyl 3-[5-[(2-pyrazol-1-yl-1,3-thiazol-5-yl)methylcarbamoylamino]-1,3,4-thiadiazol-2-yl]propanoate?
The canonical SMILES for methyl 3-[5-[(2-pyrazol-1-yl-1,3-thiazol-5-yl)methylcarbamoylamino]-1,3,4-thiadiazol-2-yl]propanoate is COC(=O)CCc1nnc(NC(=O)NCc2cnc(-n3cccn3)s2)s1.
What is the InChIKey of methyl 3-[5-[(2-pyrazol-1-yl-1,3-thiazol-5-yl)methylcarbamoylamino]-1,3,4-thiadiazol-2-yl]propanoate?
The InChIKey is FSTODULKUPAXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N7O3S2/c1-24-11(22)4-3-10-19-20-13(26-10)18-12(23)15-7-9-8-16-14(25-9)21-6-2-5-17-21/h2,5-6,8H,3-4,7H2,1H3,(H2,15,18,20,23).
What are the key properties of methyl 3-[5-[(2-pyrazol-1-yl-1,3-thiazol-5-yl)methylcarbamoylamino]-1,3,4-thiadiazol-2-yl]propanoate?
methyl 3-[5-[(2-pyrazol-1-yl-1,3-thiazol-5-yl)methylcarbamoylamino]-1,3,4-thiadiazol-2-yl]propanoate has a molecular weight of 393.45 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[(2-pyrazol-1-yl-1,3-thiazol-5-yl)methylcarbamoylamino]-1,3,4-thiadiazol-2-yl]propanoate is sourced from PubChem (CID 167911410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).