1-[4-[2-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3-oxazol-5-yl]phenyl]-3-(2-pyrrolidin-1-ylethyl)urea

C25H30N4O3S — CID 91091328

IUPAC1-[4-[2-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3-oxazol-5-yl]phenyl]-3-(2-pyrrolidin-1-ylethyl)urea
SMILESCCSC(c1ncc(-c2ccc(NC(=O)NCCN3CCCC3)cc2)o1)c1ccccc1O
InChIInChI=1S/C25H30N4O3S/c1-2-33-23(20-7-3-4-8-21(20)30)24-27-17-22(32-24)18-9-11-19(12-10-18)28-25(31)26-13-16-29-14-5-6-15-29/h3-4,7-12,17,23,30H,2,5-6,13-16H2,1H3,(H2,26,28,31)
InChIKeyWVBMIUOVFIGHIS-UHFFFAOYSA-N
MW466.61 g/mol
LogP5.11
Rot. Bonds9

About 1-[4-[2-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3-oxazol-5-yl]phenyl]-3-(2-pyrrolidin-1-ylethyl)urea

1-[4-[2-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3-oxazol-5-yl]phenyl]-3-(2-pyrrolidin-1-ylethyl)urea (PubChem CID 91091328) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is 1-[4-[2-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3-oxazol-5-yl]phenyl]-3-(2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[4-[2-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3-oxazol-5-yl]phenyl]-3-(2-pyrrolidin-1-ylethyl)urea
PubChem CID91091328
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC Name1-[4-[2-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3-oxazol-5-yl]phenyl]-3-(2-pyrrolidin-1-ylethyl)urea
SMILESCCSC(c1ncc(-c2ccc(NC(=O)NCCN3CCCC3)cc2)o1)c1ccccc1O
InChIInChI=1S/C25H30N4O3S/c1-2-33-23(20-7-3-4-8-21(20)30)24-27-17-22(32-24)18-9-11-19(12-10-18)28-25(31)26-13-16-29-14-5-6-15-29/h3-4,7-12,17,23,30H,2,5-6,13-16H2,1H3,(H2,26,28,31)
InChIKeyWVBMIUOVFIGHIS-UHFFFAOYSA-N
XLogP5.11
TPSA90.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.61
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-acetylphenyl)-3-(2-piperidin-1-ylethyl)urea
CID 60797109
1-(4-butan-2-ylphenyl)-3-(2-piperidin-1-ylethyl)urea
CID 6469065
1-(4-aminophenyl)-3-(2-pyrrolidin-1-ylethyl)urea
CID 55097980
1-[4-(2-pyridin-2-ylethenyl)phenyl]-3-(2-pyrrolidin-1-ylethyl)urea
CID 171135029
1-(4-acetylphenyl)-3-(4-pyrrolidin-1-ylbutyl)urea
CID 87006985
1-(4-ethoxyphenyl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea
CID 47049542
1-(1,3-benzodioxol-5-yl)-3-(2-piperidin-1-ylethyl)urea
CID 6470232
1-[4-(1-aminoethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)urea
CID 62993591
1-(4-aminophenyl)-3-(3-pyrrolidin-1-ylpropyl)urea
CID 62991029
2-[2-(2-pyrrolidin-1-ylethylcarbamoylamino)phenyl]acetic acid
CID 62636200
1-[4-(4-acetylpiperazin-1-yl)butyl]-3-[4-(2-chlorophenyl)phenyl]urea
CID 59840334
1-(4-piperidin-1-ylbutyl)-3-(4-thiophen-2-ylphenyl)urea
CID 59152408

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3-oxazol-5-yl]phenyl]-3-(2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 1-[4-[2-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3-oxazol-5-yl]phenyl]-3-(2-pyrrolidin-1-ylethyl)urea (CID 91091328) is 1-[4-[2-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3-oxazol-5-yl]phenyl]-3-(2-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 1-[4-[2-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3-oxazol-5-yl]phenyl]-3-(2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 1-[4-[2-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3-oxazol-5-yl]phenyl]-3-(2-pyrrolidin-1-ylethyl)urea is CCSC(c1ncc(-c2ccc(NC(=O)NCCN3CCCC3)cc2)o1)c1ccccc1O.
What is the InChIKey of 1-[4-[2-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3-oxazol-5-yl]phenyl]-3-(2-pyrrolidin-1-ylethyl)urea?
The InChIKey is WVBMIUOVFIGHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-2-33-23(20-7-3-4-8-21(20)30)24-27-17-22(32-24)18-9-11-19(12-10-18)28-25(31)26-13-16-29-14-5-6-15-29/h3-4,7-12,17,23,30H,2,5-6,13-16H2,1H3,(H2,26,28,31).
What are the key properties of 1-[4-[2-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3-oxazol-5-yl]phenyl]-3-(2-pyrrolidin-1-ylethyl)urea?
1-[4-[2-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3-oxazol-5-yl]phenyl]-3-(2-pyrrolidin-1-ylethyl)urea has a molecular weight of 466.61 g/mol, XLogP of 5.11, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3-oxazol-5-yl]phenyl]-3-(2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 91091328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).