1-(1,3-oxazol-5-ylmethyl)-3-[4-[2-[4-[4-[3-[4-(1,3-oxazol-5-ylmethylcarbamoylamino)phenyl]sulfonylphenyl]phenyl]phenyl]phenyl]sulfonylphenyl]urea

C46H36N6O8S2 — CID 135231477

IUPAC1-(1,3-oxazol-5-ylmethyl)-3-[4-[2-[4-[4-[3-[4-(1,3-oxazol-5-ylmethylcarbamoylamino)phenyl]sulfonylphenyl]phenyl]phenyl]phenyl]sulfonylphenyl]urea
SMILESO=C(NCc1cnco1)Nc1ccc(S(=O)(=O)c2cccc(-c3ccc(-c4ccc(-c5ccccc5S(=O)(=O)c5ccc(NC(=O)NCc6cnco6)cc5)cc4)cc3)c2)cc1
InChIInChI=1S/C46H36N6O8S2/c53-45(49-27-38-25-47-29-59-38)51-36-16-20-40(21-17-36)61(55,56)42-5-3-4-35(24-42)33-10-8-31(9-11-33)32-12-14-34(15-13-32)43-6-1-2-7-44(43)62(57,58)41-22-18-37(19-23-41)52-46(54)50-28-39-26-48-30-60-39/h1-26,29-30H,27-28H2,(H2,49,51,53)(H2,50,52,54)
InChIKeyADTKOSHHIQYHJF-UHFFFAOYSA-N
MW864.96 g/mol
LogP8.97
Rot. Bonds13

About 1-(1,3-oxazol-5-ylmethyl)-3-[4-[2-[4-[4-[3-[4-(1,3-oxazol-5-ylmethylcarbamoylamino)phenyl]sulfonylphenyl]phenyl]phenyl]phenyl]sulfonylphenyl]urea

1-(1,3-oxazol-5-ylmethyl)-3-[4-[2-[4-[4-[3-[4-(1,3-oxazol-5-ylmethylcarbamoylamino)phenyl]sulfonylphenyl]phenyl]phenyl]phenyl]sulfonylphenyl]urea (PubChem CID 135231477) has the molecular formula C46H36N6O8S2 and a molecular weight of 864.96 g/mol. Its IUPAC name is 1-(1,3-oxazol-5-ylmethyl)-3-[4-[2-[4-[4-[3-[4-(1,3-oxazol-5-ylmethylcarbamoylamino)phenyl]sulfonylphenyl]phenyl]phenyl]phenyl]sulfonylphenyl]urea.

Molecular Properties

Compound Name1-(1,3-oxazol-5-ylmethyl)-3-[4-[2-[4-[4-[3-[4-(1,3-oxazol-5-ylmethylcarbamoylamino)phenyl]sulfonylphenyl]phenyl]phenyl]phenyl]sulfonylphenyl]urea
PubChem CID135231477
Molecular FormulaC46H36N6O8S2
Molecular Weight864.96 g/mol
Exact Mass864.20
IUPAC Name1-(1,3-oxazol-5-ylmethyl)-3-[4-[2-[4-[4-[3-[4-(1,3-oxazol-5-ylmethylcarbamoylamino)phenyl]sulfonylphenyl]phenyl]phenyl]phenyl]sulfonylphenyl]urea
SMILESO=C(NCc1cnco1)Nc1ccc(S(=O)(=O)c2cccc(-c3ccc(-c4ccc(-c5ccccc5S(=O)(=O)c5ccc(NC(=O)NCc6cnco6)cc5)cc4)cc3)c2)cc1
InChIInChI=1S/C46H36N6O8S2/c53-45(49-27-38-25-47-29-59-38)51-36-16-20-40(21-17-36)61(55,56)42-5-3-4-35(24-42)33-10-8-31(9-11-33)32-12-14-34(15-13-32)43-6-1-2-7-44(43)62(57,58)41-22-18-37(19-23-41)52-46(54)50-28-39-26-48-30-60-39/h1-26,29-30H,27-28H2,(H2,49,51,53)(H2,50,52,54)
InChIKeyADTKOSHHIQYHJF-UHFFFAOYSA-N
XLogP8.97
TPSA202.60 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.96
LogP ≤ 58.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 1-(1,3-oxazol-5-ylmethyl)-3-[4-[2-[4-[4-[3-[4-(1,3-oxazol-5-ylmethylcarbamoylamino)phenyl]sulfonylphenyl]phenyl]phenyl]phenyl]sulfonylphenyl]urea with MolForge

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Related Compounds

1-[4-(2-phenylphenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135231159
1-[4-[(5-methyl-2-pyridinyl)sulfonyl]phenyl]-3-(1,3-oxazol-5-ylmethyl)urea
CID 142402048
1-[4-[2-(3-methoxyphenyl)phenyl]sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea
CID 135223135
1-[4-[2-(3-chlorophenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135223227
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(1,3-oxazol-5-ylmethyl)urea
CID 135231204
1-[4-[2-(3-cyanophenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135222536
1-[4-[2-(2-methylphenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135223155
1-[4-(3-iodophenyl)sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea
CID 135222928
1-[4-(3,4-difluorophenyl)sulfanylphenyl]-3-(1,3-oxazol-5-ylmethyl)urea
CID 135231588
1-[4-[2-(3-cyanophenyl)phenyl]sulfonylphenyl]-3-(pyrazolidin-4-ylmethyl)urea
CID 166177394
tert-butyl N-[[3-[[[4-[(2-phenylphenyl)sulfonylamino]phenyl]carbamoylamino]methyl]phenyl]methyl]carbamate
CID 149433895
1-[4-(3-acetylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610364

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-oxazol-5-ylmethyl)-3-[4-[2-[4-[4-[3-[4-(1,3-oxazol-5-ylmethylcarbamoylamino)phenyl]sulfonylphenyl]phenyl]phenyl]phenyl]sulfonylphenyl]urea?
The IUPAC name of 1-(1,3-oxazol-5-ylmethyl)-3-[4-[2-[4-[4-[3-[4-(1,3-oxazol-5-ylmethylcarbamoylamino)phenyl]sulfonylphenyl]phenyl]phenyl]phenyl]sulfonylphenyl]urea (CID 135231477) is 1-(1,3-oxazol-5-ylmethyl)-3-[4-[2-[4-[4-[3-[4-(1,3-oxazol-5-ylmethylcarbamoylamino)phenyl]sulfonylphenyl]phenyl]phenyl]phenyl]sulfonylphenyl]urea.
What is the SMILES notation for 1-(1,3-oxazol-5-ylmethyl)-3-[4-[2-[4-[4-[3-[4-(1,3-oxazol-5-ylmethylcarbamoylamino)phenyl]sulfonylphenyl]phenyl]phenyl]phenyl]sulfonylphenyl]urea?
The canonical SMILES for 1-(1,3-oxazol-5-ylmethyl)-3-[4-[2-[4-[4-[3-[4-(1,3-oxazol-5-ylmethylcarbamoylamino)phenyl]sulfonylphenyl]phenyl]phenyl]phenyl]sulfonylphenyl]urea is O=C(NCc1cnco1)Nc1ccc(S(=O)(=O)c2cccc(-c3ccc(-c4ccc(-c5ccccc5S(=O)(=O)c5ccc(NC(=O)NCc6cnco6)cc5)cc4)cc3)c2)cc1.
What is the InChIKey of 1-(1,3-oxazol-5-ylmethyl)-3-[4-[2-[4-[4-[3-[4-(1,3-oxazol-5-ylmethylcarbamoylamino)phenyl]sulfonylphenyl]phenyl]phenyl]phenyl]sulfonylphenyl]urea?
The InChIKey is ADTKOSHHIQYHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36N6O8S2/c53-45(49-27-38-25-47-29-59-38)51-36-16-20-40(21-17-36)61(55,56)42-5-3-4-35(24-42)33-10-8-31(9-11-33)32-12-14-34(15-13-32)43-6-1-2-7-44(43)62(57,58)41-22-18-37(19-23-41)52-46(54)50-28-39-26-48-30-60-39/h1-26,29-30H,27-28H2,(H2,49,51,53)(H2,50,52,54).
What are the key properties of 1-(1,3-oxazol-5-ylmethyl)-3-[4-[2-[4-[4-[3-[4-(1,3-oxazol-5-ylmethylcarbamoylamino)phenyl]sulfonylphenyl]phenyl]phenyl]phenyl]sulfonylphenyl]urea?
1-(1,3-oxazol-5-ylmethyl)-3-[4-[2-[4-[4-[3-[4-(1,3-oxazol-5-ylmethylcarbamoylamino)phenyl]sulfonylphenyl]phenyl]phenyl]phenyl]sulfonylphenyl]urea has a molecular weight of 864.96 g/mol, XLogP of 8.97, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-oxazol-5-ylmethyl)-3-[4-[2-[4-[4-[3-[4-(1,3-oxazol-5-ylmethylcarbamoylamino)phenyl]sulfonylphenyl]phenyl]phenyl]phenyl]sulfonylphenyl]urea is sourced from PubChem (CID 135231477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).