1-[4-(2-methoxyethoxy)-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

C16H14F3N5O4S — CID 69234679

IUPAC1-[4-(2-methoxyethoxy)-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCOCCOc1ccc(NC(=O)Nc2nnc(C(F)(F)F)s2)c(-c2ncco2)c1
InChIInChI=1S/C16H14F3N5O4S/c1-26-6-7-27-9-2-3-11(10(8-9)12-20-4-5-28-12)21-14(25)22-15-24-23-13(29-15)16(17,18)19/h2-5,8H,6-7H2,1H3,(H2,21,22,24,25)
InChIKeySRERJHCZWWAPKU-UHFFFAOYSA-N
MW429.38 g/mol
LogP3.88
Rot. Bonds7

About 1-[4-(2-methoxyethoxy)-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

1-[4-(2-methoxyethoxy)-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 69234679) has the molecular formula C16H14F3N5O4S and a molecular weight of 429.38 g/mol. Its IUPAC name is 1-[4-(2-methoxyethoxy)-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-[4-(2-methoxyethoxy)-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID69234679
Molecular FormulaC16H14F3N5O4S
Molecular Weight429.38 g/mol
Exact Mass429.07
IUPAC Name1-[4-(2-methoxyethoxy)-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCOCCOc1ccc(NC(=O)Nc2nnc(C(F)(F)F)s2)c(-c2ncco2)c1
InChIInChI=1S/C16H14F3N5O4S/c1-26-6-7-27-9-2-3-11(10(8-9)12-20-4-5-28-12)21-14(25)22-15-24-23-13(29-15)16(17,18)19/h2-5,8H,6-7H2,1H3,(H2,21,22,24,25)
InChIKeySRERJHCZWWAPKU-UHFFFAOYSA-N
XLogP3.88
TPSA111.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.38
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyethoxy)-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-[4-(2-methoxyethoxy)-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (CID 69234679) is 1-[4-(2-methoxyethoxy)-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-[4-(2-methoxyethoxy)-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-[4-(2-methoxyethoxy)-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is COCCOc1ccc(NC(=O)Nc2nnc(C(F)(F)F)s2)c(-c2ncco2)c1.
What is the InChIKey of 1-[4-(2-methoxyethoxy)-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is SRERJHCZWWAPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5O4S/c1-26-6-7-27-9-2-3-11(10(8-9)12-20-4-5-28-12)21-14(25)22-15-24-23-13(29-15)16(17,18)19/h2-5,8H,6-7H2,1H3,(H2,21,22,24,25).
What are the key properties of 1-[4-(2-methoxyethoxy)-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
1-[4-(2-methoxyethoxy)-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 429.38 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyethoxy)-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 69234679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).