1-[(5,5-difluoro-1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-3-[2,5-di(propan-2-yl)thiophen-3-yl]urea

C21H32F2N6O3S2 — CID 155389080

IUPAC1-[(5,5-difluoro-1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-3-[2,5-di(propan-2-yl)thiophen-3-yl]urea
SMILESCC(C)c1cc(NC(=O)NS(=O)(=O)N(c2cnn(C)c2)C2CN(C)CC(F)(F)C2)c(C(C)C)s1
InChIInChI=1S/C21H32F2N6O3S2/c1-13(2)18-7-17(19(33-18)14(3)4)25-20(30)26-34(31,32)29(16-9-24-28(6)11-16)15-8-21(22,23)12-27(5)10-15/h7,9,11,13-15H,8,10,12H2,1-6H3,(H2,25,26,30)
InChIKeyGSJDYROCZMJEEE-UHFFFAOYSA-N
MW518.66 g/mol
LogP3.94
Rot. Bonds7

About 1-[(5,5-difluoro-1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-3-[2,5-di(propan-2-yl)thiophen-3-yl]urea

1-[(5,5-difluoro-1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-3-[2,5-di(propan-2-yl)thiophen-3-yl]urea (PubChem CID 155389080) has the molecular formula C21H32F2N6O3S2 and a molecular weight of 518.66 g/mol. Its IUPAC name is 1-[(5,5-difluoro-1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-3-[2,5-di(propan-2-yl)thiophen-3-yl]urea.

Molecular Properties

Compound Name1-[(5,5-difluoro-1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-3-[2,5-di(propan-2-yl)thiophen-3-yl]urea
PubChem CID155389080
Molecular FormulaC21H32F2N6O3S2
Molecular Weight518.66 g/mol
Exact Mass518.19
IUPAC Name1-[(5,5-difluoro-1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-3-[2,5-di(propan-2-yl)thiophen-3-yl]urea
SMILESCC(C)c1cc(NC(=O)NS(=O)(=O)N(c2cnn(C)c2)C2CN(C)CC(F)(F)C2)c(C(C)C)s1
InChIInChI=1S/C21H32F2N6O3S2/c1-13(2)18-7-17(19(33-18)14(3)4)25-20(30)26-34(31,32)29(16-9-24-28(6)11-16)15-8-21(22,23)12-27(5)10-15/h7,9,11,13-15H,8,10,12H2,1-6H3,(H2,25,26,30)
InChIKeyGSJDYROCZMJEEE-UHFFFAOYSA-N
XLogP3.94
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.66
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(5,5-difluoro-1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-3-[2,5-di(propan-2-yl)thiophen-3-yl]urea?
The IUPAC name of 1-[(5,5-difluoro-1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-3-[2,5-di(propan-2-yl)thiophen-3-yl]urea (CID 155389080) is 1-[(5,5-difluoro-1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-3-[2,5-di(propan-2-yl)thiophen-3-yl]urea.
What is the SMILES notation for 1-[(5,5-difluoro-1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-3-[2,5-di(propan-2-yl)thiophen-3-yl]urea?
The canonical SMILES for 1-[(5,5-difluoro-1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-3-[2,5-di(propan-2-yl)thiophen-3-yl]urea is CC(C)c1cc(NC(=O)NS(=O)(=O)N(c2cnn(C)c2)C2CN(C)CC(F)(F)C2)c(C(C)C)s1.
What is the InChIKey of 1-[(5,5-difluoro-1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-3-[2,5-di(propan-2-yl)thiophen-3-yl]urea?
The InChIKey is GSJDYROCZMJEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F2N6O3S2/c1-13(2)18-7-17(19(33-18)14(3)4)25-20(30)26-34(31,32)29(16-9-24-28(6)11-16)15-8-21(22,23)12-27(5)10-15/h7,9,11,13-15H,8,10,12H2,1-6H3,(H2,25,26,30).
What are the key properties of 1-[(5,5-difluoro-1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-3-[2,5-di(propan-2-yl)thiophen-3-yl]urea?
1-[(5,5-difluoro-1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-3-[2,5-di(propan-2-yl)thiophen-3-yl]urea has a molecular weight of 518.66 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5,5-difluoro-1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-3-[2,5-di(propan-2-yl)thiophen-3-yl]urea is sourced from PubChem (CID 155389080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).