1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-3-[2-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl]urea

C19H25F3N6O3S2 — CID 155389400

IUPAC1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-3-[2-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl]urea
SMILESCN1CCCC(N(c2cnn(C)c2)S(=O)(=O)NC(=O)Nc2c(C(F)(F)F)sc3c2CCC3)C1
InChIInChI=1S/C19H25F3N6O3S2/c1-26-8-4-5-12(10-26)28(13-9-23-27(2)11-13)33(30,31)25-18(29)24-16-14-6-3-7-15(14)32-17(16)19(20,21)22/h9,11-12H,3-8,10H2,1-2H3,(H2,24,25,29)
InChIKeyHNHCDSZVAZCJCO-UHFFFAOYSA-N
MW506.58 g/mol
LogP2.96
Rot. Bonds5

About 1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-3-[2-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl]urea

1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-3-[2-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl]urea (PubChem CID 155389400) has the molecular formula C19H25F3N6O3S2 and a molecular weight of 506.58 g/mol. Its IUPAC name is 1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-3-[2-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl]urea.

Molecular Properties

Compound Name1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-3-[2-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl]urea
PubChem CID155389400
Molecular FormulaC19H25F3N6O3S2
Molecular Weight506.58 g/mol
Exact Mass506.14
IUPAC Name1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-3-[2-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl]urea
SMILESCN1CCCC(N(c2cnn(C)c2)S(=O)(=O)NC(=O)Nc2c(C(F)(F)F)sc3c2CCC3)C1
InChIInChI=1S/C19H25F3N6O3S2/c1-26-8-4-5-12(10-26)28(13-9-23-27(2)11-13)33(30,31)25-18(29)24-16-14-6-3-7-15(14)32-17(16)19(20,21)22/h9,11-12H,3-8,10H2,1-2H3,(H2,24,25,29)
InChIKeyHNHCDSZVAZCJCO-UHFFFAOYSA-N
XLogP2.96
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 52.96
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-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl]urea?
The IUPAC name of 1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-3-[2-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl]urea (CID 155389400) is 1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-3-[2-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl]urea.
What is the SMILES notation for 1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-3-[2-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl]urea?
The canonical SMILES for 1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-3-[2-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl]urea is CN1CCCC(N(c2cnn(C)c2)S(=O)(=O)NC(=O)Nc2c(C(F)(F)F)sc3c2CCC3)C1.
What is the InChIKey of 1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-3-[2-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl]urea?
The InChIKey is HNHCDSZVAZCJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N6O3S2/c1-26-8-4-5-12(10-26)28(13-9-23-27(2)11-13)33(30,31)25-18(29)24-16-14-6-3-7-15(14)32-17(16)19(20,21)22/h9,11-12H,3-8,10H2,1-2H3,(H2,24,25,29).
What are the key properties of 1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-3-[2-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl]urea?
1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-3-[2-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl]urea has a molecular weight of 506.58 g/mol, XLogP of 2.96, 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-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl]urea is sourced from PubChem (CID 155389400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).