3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-(oxolan-3-ylmethyl)urea

C16H18F2N4O2S — CID 166568162

IUPAC3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-(oxolan-3-ylmethyl)urea
SMILESCN(CC1CCOC1)C(=O)Nc1nnc(Cc2cc(F)cc(F)c2)s1
InChIInChI=1S/C16H18F2N4O2S/c1-22(8-10-2-3-24-9-10)16(23)19-15-21-20-14(25-15)6-11-4-12(17)7-13(18)5-11/h4-5,7,10H,2-3,6,8-9H2,1H3,(H,19,21,23)
InChIKeyBZSRFYUJLLMCMO-UHFFFAOYSA-N
MW368.41 g/mol
LogP2.91
Rot. Bonds5

About 3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-(oxolan-3-ylmethyl)urea

3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-(oxolan-3-ylmethyl)urea (PubChem CID 166568162) has the molecular formula C16H18F2N4O2S and a molecular weight of 368.41 g/mol. Its IUPAC name is 3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-(oxolan-3-ylmethyl)urea.

Molecular Properties

Compound Name3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-(oxolan-3-ylmethyl)urea
PubChem CID166568162
Molecular FormulaC16H18F2N4O2S
Molecular Weight368.41 g/mol
Exact Mass368.11
IUPAC Name3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-(oxolan-3-ylmethyl)urea
SMILESCN(CC1CCOC1)C(=O)Nc1nnc(Cc2cc(F)cc(F)c2)s1
InChIInChI=1S/C16H18F2N4O2S/c1-22(8-10-2-3-24-9-10)16(23)19-15-21-20-14(25-15)6-11-4-12(17)7-13(18)5-11/h4-5,7,10H,2-3,6,8-9H2,1H3,(H,19,21,23)
InChIKeyBZSRFYUJLLMCMO-UHFFFAOYSA-N
XLogP2.91
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-(oxolan-3-ylmethyl)urea?
The IUPAC name of 3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-(oxolan-3-ylmethyl)urea (CID 166568162) is 3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-(oxolan-3-ylmethyl)urea.
What is the SMILES notation for 3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-(oxolan-3-ylmethyl)urea?
The canonical SMILES for 3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-(oxolan-3-ylmethyl)urea is CN(CC1CCOC1)C(=O)Nc1nnc(Cc2cc(F)cc(F)c2)s1.
What is the InChIKey of 3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-(oxolan-3-ylmethyl)urea?
The InChIKey is BZSRFYUJLLMCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4O2S/c1-22(8-10-2-3-24-9-10)16(23)19-15-21-20-14(25-15)6-11-4-12(17)7-13(18)5-11/h4-5,7,10H,2-3,6,8-9H2,1H3,(H,19,21,23).
What are the key properties of 3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-(oxolan-3-ylmethyl)urea?
3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-(oxolan-3-ylmethyl)urea has a molecular weight of 368.41 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-(oxolan-3-ylmethyl)urea is sourced from PubChem (CID 166568162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).