1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-[(1R)-1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl]-1-methylurea

C15H21N7OS — CID 125446904

IUPAC1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-[(1R)-1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl]-1-methylurea
SMILESCc1cc(C)n(CCN(C)C(=O)N[C@H](C)c2cn3ncsc3n2)n1
InChIInChI=1S/C15H21N7OS/c1-10-7-11(2)21(19-10)6-5-20(4)14(23)17-12(3)13-8-22-15(18-13)24-9-16-22/h7-9,12H,5-6H2,1-4H3,(H,17,23)/t12-/m1/s1
InChIKeyIETYCRJSRMHZLH-GFCCVEGCSA-N
MW347.45 g/mol
LogP2.01
Rot. Bonds5

About 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-[(1R)-1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl]-1-methylurea

1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-[(1R)-1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl]-1-methylurea (PubChem CID 125446904) has the molecular formula C15H21N7OS and a molecular weight of 347.45 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-[(1R)-1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl]-1-methylurea.

Molecular Properties

Compound Name1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-[(1R)-1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl]-1-methylurea
PubChem CID125446904
Molecular FormulaC15H21N7OS
Molecular Weight347.45 g/mol
Exact Mass347.15
IUPAC Name1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-[(1R)-1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl]-1-methylurea
SMILESCc1cc(C)n(CCN(C)C(=O)N[C@H](C)c2cn3ncsc3n2)n1
InChIInChI=1S/C15H21N7OS/c1-10-7-11(2)21(19-10)6-5-20(4)14(23)17-12(3)13-8-22-15(18-13)24-9-16-22/h7-9,12H,5-6H2,1-4H3,(H,17,23)/t12-/m1/s1
InChIKeyIETYCRJSRMHZLH-GFCCVEGCSA-N
XLogP2.01
TPSA80.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-[(1R)-1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl]-1-methylurea?
The IUPAC name of 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-[(1R)-1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl]-1-methylurea (CID 125446904) is 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-[(1R)-1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl]-1-methylurea.
What is the SMILES notation for 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-[(1R)-1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl]-1-methylurea?
The canonical SMILES for 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-[(1R)-1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl]-1-methylurea is Cc1cc(C)n(CCN(C)C(=O)N[C@H](C)c2cn3ncsc3n2)n1.
What is the InChIKey of 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-[(1R)-1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl]-1-methylurea?
The InChIKey is IETYCRJSRMHZLH-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H21N7OS/c1-10-7-11(2)21(19-10)6-5-20(4)14(23)17-12(3)13-8-22-15(18-13)24-9-16-22/h7-9,12H,5-6H2,1-4H3,(H,17,23)/t12-/m1/s1.
What are the key properties of 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-[(1R)-1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl]-1-methylurea?
1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-[(1R)-1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl]-1-methylurea has a molecular weight of 347.45 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-[(1R)-1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl]-1-methylurea is sourced from PubChem (CID 125446904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).