1-(3,3-diphenylpropyl)-3-[3-(4-methylsulfonylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-pyrazin-2-ylethyl)urea

C31H30N6O3S2 — CID 25174982

IUPAC1-(3,3-diphenylpropyl)-3-[3-(4-methylsulfonylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-pyrazin-2-ylethyl)urea
SMILESCS(=O)(=O)c1ccc(-c2nsc(NC(=O)N(CCc3cnccn3)CCC(c3ccccc3)c3ccccc3)n2)cc1
InChIInChI=1S/C31H30N6O3S2/c1-42(39,40)27-14-12-25(13-15-27)29-34-30(41-36-29)35-31(38)37(20-16-26-22-32-18-19-33-26)21-17-28(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-15,18-19,22,28H,16-17,20-21H2,1H3,(H,34,35,36,38)
InChIKeyJVTDCDIEQLAMHX-UHFFFAOYSA-N
MW598.75 g/mol
LogP5.70
Rot. Bonds11

About 1-(3,3-diphenylpropyl)-3-[3-(4-methylsulfonylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-pyrazin-2-ylethyl)urea

1-(3,3-diphenylpropyl)-3-[3-(4-methylsulfonylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-pyrazin-2-ylethyl)urea (PubChem CID 25174982) has the molecular formula C31H30N6O3S2 and a molecular weight of 598.75 g/mol. Its IUPAC name is 1-(3,3-diphenylpropyl)-3-[3-(4-methylsulfonylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-pyrazin-2-ylethyl)urea.

Molecular Properties

Compound Name1-(3,3-diphenylpropyl)-3-[3-(4-methylsulfonylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-pyrazin-2-ylethyl)urea
PubChem CID25174982
Molecular FormulaC31H30N6O3S2
Molecular Weight598.75 g/mol
Exact Mass598.18
IUPAC Name1-(3,3-diphenylpropyl)-3-[3-(4-methylsulfonylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-pyrazin-2-ylethyl)urea
SMILESCS(=O)(=O)c1ccc(-c2nsc(NC(=O)N(CCc3cnccn3)CCC(c3ccccc3)c3ccccc3)n2)cc1
InChIInChI=1S/C31H30N6O3S2/c1-42(39,40)27-14-12-25(13-15-27)29-34-30(41-36-29)35-31(38)37(20-16-26-22-32-18-19-33-26)21-17-28(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-15,18-19,22,28H,16-17,20-21H2,1H3,(H,34,35,36,38)
InChIKeyJVTDCDIEQLAMHX-UHFFFAOYSA-N
XLogP5.70
TPSA118.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.75
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-diphenylpropyl)-3-[3-(4-methylsulfonylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-pyrazin-2-ylethyl)urea?
The IUPAC name of 1-(3,3-diphenylpropyl)-3-[3-(4-methylsulfonylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-pyrazin-2-ylethyl)urea (CID 25174982) is 1-(3,3-diphenylpropyl)-3-[3-(4-methylsulfonylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-pyrazin-2-ylethyl)urea.
What is the SMILES notation for 1-(3,3-diphenylpropyl)-3-[3-(4-methylsulfonylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-pyrazin-2-ylethyl)urea?
The canonical SMILES for 1-(3,3-diphenylpropyl)-3-[3-(4-methylsulfonylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-pyrazin-2-ylethyl)urea is CS(=O)(=O)c1ccc(-c2nsc(NC(=O)N(CCc3cnccn3)CCC(c3ccccc3)c3ccccc3)n2)cc1.
What is the InChIKey of 1-(3,3-diphenylpropyl)-3-[3-(4-methylsulfonylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-pyrazin-2-ylethyl)urea?
The InChIKey is JVTDCDIEQLAMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O3S2/c1-42(39,40)27-14-12-25(13-15-27)29-34-30(41-36-29)35-31(38)37(20-16-26-22-32-18-19-33-26)21-17-28(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-15,18-19,22,28H,16-17,20-21H2,1H3,(H,34,35,36,38).
What are the key properties of 1-(3,3-diphenylpropyl)-3-[3-(4-methylsulfonylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-pyrazin-2-ylethyl)urea?
1-(3,3-diphenylpropyl)-3-[3-(4-methylsulfonylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-pyrazin-2-ylethyl)urea has a molecular weight of 598.75 g/mol, XLogP of 5.70, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-diphenylpropyl)-3-[3-(4-methylsulfonylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-pyrazin-2-ylethyl)urea is sourced from PubChem (CID 25174982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).