1-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea

C15H21N5O2S — CID 71984817

IUPAC1-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea
SMILESCc1csc(CN(C)C(=O)Nc2cnn(CC3CCCO3)c2)n1
InChIInChI=1S/C15H21N5O2S/c1-11-10-23-14(17-11)9-19(2)15(21)18-12-6-16-20(7-12)8-13-4-3-5-22-13/h6-7,10,13H,3-5,8-9H2,1-2H3,(H,18,21)
InChIKeyLXBWWGZEIAIHTI-UHFFFAOYSA-N
MW335.43 g/mol
LogP2.49
Rot. Bonds5

About 1-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea

1-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea (PubChem CID 71984817) has the molecular formula C15H21N5O2S and a molecular weight of 335.43 g/mol. Its IUPAC name is 1-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea
PubChem CID71984817
Molecular FormulaC15H21N5O2S
Molecular Weight335.43 g/mol
Exact Mass335.14
IUPAC Name1-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea
SMILESCc1csc(CN(C)C(=O)Nc2cnn(CC3CCCO3)c2)n1
InChIInChI=1S/C15H21N5O2S/c1-11-10-23-14(17-11)9-19(2)15(21)18-12-6-16-20(7-12)8-13-4-3-5-22-13/h6-7,10,13H,3-5,8-9H2,1-2H3,(H,18,21)
InChIKeyLXBWWGZEIAIHTI-UHFFFAOYSA-N
XLogP2.49
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea?
The IUPAC name of 1-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea (CID 71984817) is 1-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea.
What is the SMILES notation for 1-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea?
The canonical SMILES for 1-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea is Cc1csc(CN(C)C(=O)Nc2cnn(CC3CCCO3)c2)n1.
What is the InChIKey of 1-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea?
The InChIKey is LXBWWGZEIAIHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2S/c1-11-10-23-14(17-11)9-19(2)15(21)18-12-6-16-20(7-12)8-13-4-3-5-22-13/h6-7,10,13H,3-5,8-9H2,1-2H3,(H,18,21).
What are the key properties of 1-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea?
1-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea has a molecular weight of 335.43 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea is sourced from PubChem (CID 71984817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).