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

C18H19N5O3S — CID 71802118

IUPAC1-(1,3-benzodioxol-5-yl)-3-[2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]urea
SMILESCc1cc(C)n(-c2nc(CCNC(=O)Nc3ccc4c(c3)OCO4)cs2)n1
InChIInChI=1S/C18H19N5O3S/c1-11-7-12(2)23(22-11)18-21-14(9-27-18)5-6-19-17(24)20-13-3-4-15-16(8-13)26-10-25-15/h3-4,7-9H,5-6,10H2,1-2H3,(H2,19,20,24)
InChIKeyNEVANBQAHYAZIH-UHFFFAOYSA-N
MW385.45 g/mol
LogP3.04
Rot. Bonds5

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

1-(1,3-benzodioxol-5-yl)-3-[2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]urea (PubChem CID 71802118) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]urea
PubChem CID71802118
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]urea
SMILESCc1cc(C)n(-c2nc(CCNC(=O)Nc3ccc4c(c3)OCO4)cs2)n1
InChIInChI=1S/C18H19N5O3S/c1-11-7-12(2)23(22-11)18-21-14(9-27-18)5-6-19-17(24)20-13-3-4-15-16(8-13)26-10-25-15/h3-4,7-9H,5-6,10H2,1-2H3,(H2,19,20,24)
InChIKeyNEVANBQAHYAZIH-UHFFFAOYSA-N
XLogP3.04
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]urea (CID 71802118) is 1-(1,3-benzodioxol-5-yl)-3-[2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]urea is Cc1cc(C)n(-c2nc(CCNC(=O)Nc3ccc4c(c3)OCO4)cs2)n1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]urea?
The InChIKey is NEVANBQAHYAZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S/c1-11-7-12(2)23(22-11)18-21-14(9-27-18)5-6-19-17(24)20-13-3-4-15-16(8-13)26-10-25-15/h3-4,7-9H,5-6,10H2,1-2H3,(H2,19,20,24).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]urea has a molecular weight of 385.45 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]urea is sourced from PubChem (CID 71802118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).