3-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea

C16H21N7OS2 — CID 31104384

IUPAC3-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
SMILESCc1cc(C)n(CCc2nnc(NC(=O)N(C)Cc3csc(C)n3)s2)n1
InChIInChI=1S/C16H21N7OS2/c1-10-7-11(2)23(21-10)6-5-14-19-20-15(26-14)18-16(24)22(4)8-13-9-25-12(3)17-13/h7,9H,5-6,8H2,1-4H3,(H,18,20,24)
InChIKeyMREWINBFFADFTA-UHFFFAOYSA-N
MW391.53 g/mol
LogP3.02
Rot. Bonds6

About 3-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea

3-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea (PubChem CID 31104384) has the molecular formula C16H21N7OS2 and a molecular weight of 391.53 g/mol. Its IUPAC name is 3-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea.

Molecular Properties

Compound Name3-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
PubChem CID31104384
Molecular FormulaC16H21N7OS2
Molecular Weight391.53 g/mol
Exact Mass391.12
IUPAC Name3-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
SMILESCc1cc(C)n(CCc2nnc(NC(=O)N(C)Cc3csc(C)n3)s2)n1
InChIInChI=1S/C16H21N7OS2/c1-10-7-11(2)23(21-10)6-5-14-19-20-15(26-14)18-16(24)22(4)8-13-9-25-12(3)17-13/h7,9H,5-6,8H2,1-4H3,(H,18,20,24)
InChIKeyMREWINBFFADFTA-UHFFFAOYSA-N
XLogP3.02
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.53
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?
The IUPAC name of 3-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea (CID 31104384) is 3-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea.
What is the SMILES notation for 3-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?
The canonical SMILES for 3-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea is Cc1cc(C)n(CCc2nnc(NC(=O)N(C)Cc3csc(C)n3)s2)n1.
What is the InChIKey of 3-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?
The InChIKey is MREWINBFFADFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7OS2/c1-10-7-11(2)23(21-10)6-5-14-19-20-15(26-14)18-16(24)22(4)8-13-9-25-12(3)17-13/h7,9H,5-6,8H2,1-4H3,(H,18,20,24).
What are the key properties of 3-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?
3-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea has a molecular weight of 391.53 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea is sourced from PubChem (CID 31104384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).