1-[5-[(4-butan-2-ylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)urea

C21H24N4O3S — CID 3340305

IUPAC1-[5-[(4-butan-2-ylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)urea
SMILESCCC(C)c1ccc(OCc2nnc(NC(=O)Nc3ccccc3OC)s2)cc1
InChIInChI=1S/C21H24N4O3S/c1-4-14(2)15-9-11-16(12-10-15)28-13-19-24-25-21(29-19)23-20(26)22-17-7-5-6-8-18(17)27-3/h5-12,14H,4,13H2,1-3H3,(H2,22,23,25,26)
InChIKeyVPDOFDIMLWTJJV-UHFFFAOYSA-N
MW412.52 g/mol
LogP5.28
Rot. Bonds8

About 1-[5-[(4-butan-2-ylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)urea

1-[5-[(4-butan-2-ylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)urea (PubChem CID 3340305) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 1-[5-[(4-butan-2-ylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[5-[(4-butan-2-ylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)urea
PubChem CID3340305
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name1-[5-[(4-butan-2-ylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)urea
SMILESCCC(C)c1ccc(OCc2nnc(NC(=O)Nc3ccccc3OC)s2)cc1
InChIInChI=1S/C21H24N4O3S/c1-4-14(2)15-9-11-16(12-10-15)28-13-19-24-25-21(29-19)23-20(26)22-17-7-5-6-8-18(17)27-3/h5-12,14H,4,13H2,1-3H3,(H2,22,23,25,26)
InChIKeyVPDOFDIMLWTJJV-UHFFFAOYSA-N
XLogP5.28
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.52
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-butan-2-ylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)urea?
The IUPAC name of 1-[5-[(4-butan-2-ylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)urea (CID 3340305) is 1-[5-[(4-butan-2-ylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)urea.
What is the SMILES notation for 1-[5-[(4-butan-2-ylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)urea?
The canonical SMILES for 1-[5-[(4-butan-2-ylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)urea is CCC(C)c1ccc(OCc2nnc(NC(=O)Nc3ccccc3OC)s2)cc1.
What is the InChIKey of 1-[5-[(4-butan-2-ylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)urea?
The InChIKey is VPDOFDIMLWTJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-4-14(2)15-9-11-16(12-10-15)28-13-19-24-25-21(29-19)23-20(26)22-17-7-5-6-8-18(17)27-3/h5-12,14H,4,13H2,1-3H3,(H2,22,23,25,26).
What are the key properties of 1-[5-[(4-butan-2-ylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)urea?
1-[5-[(4-butan-2-ylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)urea has a molecular weight of 412.52 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-butan-2-ylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 3340305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).