1-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea

C13H13N7O2S2 — CID 167929903

IUPAC1-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea
SMILESO=C(Nc1nnc(C2CCCO2)s1)Nc1cn[nH]c1-c1nccs1
InChIInChI=1S/C13H13N7O2S2/c21-12(16-7-6-15-18-9(7)11-14-3-5-23-11)17-13-20-19-10(24-13)8-2-1-4-22-8/h3,5-6,8H,1-2,4H2,(H,15,18)(H2,16,17,20,21)
InChIKeyWGPBJDVCVXOGNM-UHFFFAOYSA-N
MW363.43 g/mol
LogP2.88
Rot. Bonds4

About 1-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea

1-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea (PubChem CID 167929903) has the molecular formula C13H13N7O2S2 and a molecular weight of 363.43 g/mol. Its IUPAC name is 1-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea
PubChem CID167929903
Molecular FormulaC13H13N7O2S2
Molecular Weight363.43 g/mol
Exact Mass363.06
IUPAC Name1-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea
SMILESO=C(Nc1nnc(C2CCCO2)s1)Nc1cn[nH]c1-c1nccs1
InChIInChI=1S/C13H13N7O2S2/c21-12(16-7-6-15-18-9(7)11-14-3-5-23-11)17-13-20-19-10(24-13)8-2-1-4-22-8/h3,5-6,8H,1-2,4H2,(H,15,18)(H2,16,17,20,21)
InChIKeyWGPBJDVCVXOGNM-UHFFFAOYSA-N
XLogP2.88
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea?
The IUPAC name of 1-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea (CID 167929903) is 1-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea.
What is the SMILES notation for 1-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea?
The canonical SMILES for 1-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea is O=C(Nc1nnc(C2CCCO2)s1)Nc1cn[nH]c1-c1nccs1.
What is the InChIKey of 1-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea?
The InChIKey is WGPBJDVCVXOGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N7O2S2/c21-12(16-7-6-15-18-9(7)11-14-3-5-23-11)17-13-20-19-10(24-13)8-2-1-4-22-8/h3,5-6,8H,1-2,4H2,(H,15,18)(H2,16,17,20,21).
What are the key properties of 1-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea?
1-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea has a molecular weight of 363.43 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea is sourced from PubChem (CID 167929903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).