1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea

C16H23N5O2S — CID 71981534

IUPAC1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea
SMILESCCc1cnc(CN(C)C(=O)Nc2cnn(CC3CCCO3)c2)s1
InChIInChI=1S/C16H23N5O2S/c1-3-14-8-17-15(24-14)11-20(2)16(22)19-12-7-18-21(9-12)10-13-5-4-6-23-13/h7-9,13H,3-6,10-11H2,1-2H3,(H,19,22)
InChIKeyQKQNTMFTCNVODL-UHFFFAOYSA-N
MW349.46 g/mol
LogP2.74
Rot. Bonds6

About 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea

1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea (PubChem CID 71981534) has the molecular formula C16H23N5O2S and a molecular weight of 349.46 g/mol. Its IUPAC name is 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea
PubChem CID71981534
Molecular FormulaC16H23N5O2S
Molecular Weight349.46 g/mol
Exact Mass349.16
IUPAC Name1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea
SMILESCCc1cnc(CN(C)C(=O)Nc2cnn(CC3CCCO3)c2)s1
InChIInChI=1S/C16H23N5O2S/c1-3-14-8-17-15(24-14)11-20(2)16(22)19-12-7-18-21(9-12)10-13-5-4-6-23-13/h7-9,13H,3-6,10-11H2,1-2H3,(H,19,22)
InChIKeyQKQNTMFTCNVODL-UHFFFAOYSA-N
XLogP2.74
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea?
The IUPAC name of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea (CID 71981534) is 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea.
What is the SMILES notation for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea?
The canonical SMILES for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea is CCc1cnc(CN(C)C(=O)Nc2cnn(CC3CCCO3)c2)s1.
What is the InChIKey of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea?
The InChIKey is QKQNTMFTCNVODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2S/c1-3-14-8-17-15(24-14)11-20(2)16(22)19-12-7-18-21(9-12)10-13-5-4-6-23-13/h7-9,13H,3-6,10-11H2,1-2H3,(H,19,22).
What are the key properties of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea?
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea has a molecular weight of 349.46 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea is sourced from PubChem (CID 71981534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).