1-[3,3-bis(4-fluorophenyl)propyl]-1-(2-pyrimidin-2-ylethyl)-3-[3-(4-sulfamoylphenyl)-1,2,4-thiadiazol-5-yl]urea

C30H27F2N7O3S2 — CID 25176424

IUPAC1-[3,3-bis(4-fluorophenyl)propyl]-1-(2-pyrimidin-2-ylethyl)-3-[3-(4-sulfamoylphenyl)-1,2,4-thiadiazol-5-yl]urea
SMILESNS(=O)(=O)c1ccc(-c2nsc(NC(=O)N(CCc3ncccn3)CCC(c3ccc(F)cc3)c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C30H27F2N7O3S2/c31-23-8-2-20(3-9-23)26(21-4-10-24(32)11-5-21)14-18-39(19-15-27-34-16-1-17-35-27)30(40)37-29-36-28(38-43-29)22-6-12-25(13-7-22)44(33,41)42/h1-13,16-17,26H,14-15,18-19H2,(H2,33,41,42)(H,36,37,38,40)
InChIKeyBLGAXXUIPVJQKY-UHFFFAOYSA-N
MW635.72 g/mol
LogP5.22
Rot. Bonds11

About 1-[3,3-bis(4-fluorophenyl)propyl]-1-(2-pyrimidin-2-ylethyl)-3-[3-(4-sulfamoylphenyl)-1,2,4-thiadiazol-5-yl]urea

1-[3,3-bis(4-fluorophenyl)propyl]-1-(2-pyrimidin-2-ylethyl)-3-[3-(4-sulfamoylphenyl)-1,2,4-thiadiazol-5-yl]urea (PubChem CID 25176424) has the molecular formula C30H27F2N7O3S2 and a molecular weight of 635.72 g/mol. Its IUPAC name is 1-[3,3-bis(4-fluorophenyl)propyl]-1-(2-pyrimidin-2-ylethyl)-3-[3-(4-sulfamoylphenyl)-1,2,4-thiadiazol-5-yl]urea.

Molecular Properties

Compound Name1-[3,3-bis(4-fluorophenyl)propyl]-1-(2-pyrimidin-2-ylethyl)-3-[3-(4-sulfamoylphenyl)-1,2,4-thiadiazol-5-yl]urea
PubChem CID25176424
Molecular FormulaC30H27F2N7O3S2
Molecular Weight635.72 g/mol
Exact Mass635.16
IUPAC Name1-[3,3-bis(4-fluorophenyl)propyl]-1-(2-pyrimidin-2-ylethyl)-3-[3-(4-sulfamoylphenyl)-1,2,4-thiadiazol-5-yl]urea
SMILESNS(=O)(=O)c1ccc(-c2nsc(NC(=O)N(CCc3ncccn3)CCC(c3ccc(F)cc3)c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C30H27F2N7O3S2/c31-23-8-2-20(3-9-23)26(21-4-10-24(32)11-5-21)14-18-39(19-15-27-34-16-1-17-35-27)30(40)37-29-36-28(38-43-29)22-6-12-25(13-7-22)44(33,41)42/h1-13,16-17,26H,14-15,18-19H2,(H2,33,41,42)(H,36,37,38,40)
InChIKeyBLGAXXUIPVJQKY-UHFFFAOYSA-N
XLogP5.22
TPSA144.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.72
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3,3-bis(4-fluorophenyl)propyl]-1-(2-pyrimidin-2-ylethyl)-3-[3-(4-sulfamoylphenyl)-1,2,4-thiadiazol-5-yl]urea?
The IUPAC name of 1-[3,3-bis(4-fluorophenyl)propyl]-1-(2-pyrimidin-2-ylethyl)-3-[3-(4-sulfamoylphenyl)-1,2,4-thiadiazol-5-yl]urea (CID 25176424) is 1-[3,3-bis(4-fluorophenyl)propyl]-1-(2-pyrimidin-2-ylethyl)-3-[3-(4-sulfamoylphenyl)-1,2,4-thiadiazol-5-yl]urea.
What is the SMILES notation for 1-[3,3-bis(4-fluorophenyl)propyl]-1-(2-pyrimidin-2-ylethyl)-3-[3-(4-sulfamoylphenyl)-1,2,4-thiadiazol-5-yl]urea?
The canonical SMILES for 1-[3,3-bis(4-fluorophenyl)propyl]-1-(2-pyrimidin-2-ylethyl)-3-[3-(4-sulfamoylphenyl)-1,2,4-thiadiazol-5-yl]urea is NS(=O)(=O)c1ccc(-c2nsc(NC(=O)N(CCc3ncccn3)CCC(c3ccc(F)cc3)c3ccc(F)cc3)n2)cc1.
What is the InChIKey of 1-[3,3-bis(4-fluorophenyl)propyl]-1-(2-pyrimidin-2-ylethyl)-3-[3-(4-sulfamoylphenyl)-1,2,4-thiadiazol-5-yl]urea?
The InChIKey is BLGAXXUIPVJQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N7O3S2/c31-23-8-2-20(3-9-23)26(21-4-10-24(32)11-5-21)14-18-39(19-15-27-34-16-1-17-35-27)30(40)37-29-36-28(38-43-29)22-6-12-25(13-7-22)44(33,41)42/h1-13,16-17,26H,14-15,18-19H2,(H2,33,41,42)(H,36,37,38,40).
What are the key properties of 1-[3,3-bis(4-fluorophenyl)propyl]-1-(2-pyrimidin-2-ylethyl)-3-[3-(4-sulfamoylphenyl)-1,2,4-thiadiazol-5-yl]urea?
1-[3,3-bis(4-fluorophenyl)propyl]-1-(2-pyrimidin-2-ylethyl)-3-[3-(4-sulfamoylphenyl)-1,2,4-thiadiazol-5-yl]urea has a molecular weight of 635.72 g/mol, XLogP of 5.22, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-bis(4-fluorophenyl)propyl]-1-(2-pyrimidin-2-ylethyl)-3-[3-(4-sulfamoylphenyl)-1,2,4-thiadiazol-5-yl]urea is sourced from PubChem (CID 25176424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).