1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-3-[2-methyl-5-(trifluoromethyl)thiophen-3-yl]urea

C17H23F3N6O3S2 — CID 155388850

IUPAC1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-3-[2-methyl-5-(trifluoromethyl)thiophen-3-yl]urea
SMILESCc1sc(C(F)(F)F)cc1NC(=O)NS(=O)(=O)N(c1cnn(C)c1)C1CCCN(C)C1
InChIInChI=1S/C17H23F3N6O3S2/c1-11-14(7-15(30-11)17(18,19)20)22-16(27)23-31(28,29)26(13-8-21-25(3)10-13)12-5-4-6-24(2)9-12/h7-8,10,12H,4-6,9H2,1-3H3,(H2,22,23,27)
InChIKeyRTQSWHAAAYIHGI-UHFFFAOYSA-N
MW480.54 g/mol
LogP2.78
Rot. Bonds5

About 1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-3-[2-methyl-5-(trifluoromethyl)thiophen-3-yl]urea

1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-3-[2-methyl-5-(trifluoromethyl)thiophen-3-yl]urea (PubChem CID 155388850) has the molecular formula C17H23F3N6O3S2 and a molecular weight of 480.54 g/mol. Its IUPAC name is 1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-3-[2-methyl-5-(trifluoromethyl)thiophen-3-yl]urea.

Molecular Properties

Compound Name1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-3-[2-methyl-5-(trifluoromethyl)thiophen-3-yl]urea
PubChem CID155388850
Molecular FormulaC17H23F3N6O3S2
Molecular Weight480.54 g/mol
Exact Mass480.12
IUPAC Name1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-3-[2-methyl-5-(trifluoromethyl)thiophen-3-yl]urea
SMILESCc1sc(C(F)(F)F)cc1NC(=O)NS(=O)(=O)N(c1cnn(C)c1)C1CCCN(C)C1
InChIInChI=1S/C17H23F3N6O3S2/c1-11-14(7-15(30-11)17(18,19)20)22-16(27)23-31(28,29)26(13-8-21-25(3)10-13)12-5-4-6-24(2)9-12/h7-8,10,12H,4-6,9H2,1-3H3,(H2,22,23,27)
InChIKeyRTQSWHAAAYIHGI-UHFFFAOYSA-N
XLogP2.78
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-3-[2-methyl-5-(trifluoromethyl)thiophen-3-yl]urea?
The IUPAC name of 1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-3-[2-methyl-5-(trifluoromethyl)thiophen-3-yl]urea (CID 155388850) is 1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-3-[2-methyl-5-(trifluoromethyl)thiophen-3-yl]urea.
What is the SMILES notation for 1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-3-[2-methyl-5-(trifluoromethyl)thiophen-3-yl]urea?
The canonical SMILES for 1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-3-[2-methyl-5-(trifluoromethyl)thiophen-3-yl]urea is Cc1sc(C(F)(F)F)cc1NC(=O)NS(=O)(=O)N(c1cnn(C)c1)C1CCCN(C)C1.
What is the InChIKey of 1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-3-[2-methyl-5-(trifluoromethyl)thiophen-3-yl]urea?
The InChIKey is RTQSWHAAAYIHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N6O3S2/c1-11-14(7-15(30-11)17(18,19)20)22-16(27)23-31(28,29)26(13-8-21-25(3)10-13)12-5-4-6-24(2)9-12/h7-8,10,12H,4-6,9H2,1-3H3,(H2,22,23,27).
What are the key properties of 1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-3-[2-methyl-5-(trifluoromethyl)thiophen-3-yl]urea?
1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-3-[2-methyl-5-(trifluoromethyl)thiophen-3-yl]urea has a molecular weight of 480.54 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-3-[2-methyl-5-(trifluoromethyl)thiophen-3-yl]urea is sourced from PubChem (CID 155388850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).