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

C19H25F3N6OS2 — CID 155400722

IUPAC1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanyl-3-[2-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl]urea
SMILESCN1CCCC(N(SNC(=O)Nc2c(C(F)(F)F)sc3c2CCC3)c2cnn(C)c2)C1
InChIInChI=1S/C19H25F3N6OS2/c1-26-8-4-5-12(10-26)28(13-9-23-27(2)11-13)31-25-18(29)24-16-14-6-3-7-15(14)30-17(16)19(20,21)22/h9,11-12H,3-8,10H2,1-2H3,(H2,24,25,29)
InChIKeyXWUGCEQKEUUCSA-UHFFFAOYSA-N
MW474.58 g/mol
LogP4.27
Rot. Bonds5

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

1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanyl-3-[2-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl]urea (PubChem CID 155400722) has the molecular formula C19H25F3N6OS2 and a molecular weight of 474.58 g/mol. Its IUPAC name is 1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanyl-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)amino]sulfanyl-3-[2-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl]urea
PubChem CID155400722
Molecular FormulaC19H25F3N6OS2
Molecular Weight474.58 g/mol
Exact Mass474.15
IUPAC Name1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanyl-3-[2-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl]urea
SMILESCN1CCCC(N(SNC(=O)Nc2c(C(F)(F)F)sc3c2CCC3)c2cnn(C)c2)C1
InChIInChI=1S/C19H25F3N6OS2/c1-26-8-4-5-12(10-26)28(13-9-23-27(2)11-13)31-25-18(29)24-16-14-6-3-7-15(14)30-17(16)19(20,21)22/h9,11-12H,3-8,10H2,1-2H3,(H2,24,25,29)
InChIKeyXWUGCEQKEUUCSA-UHFFFAOYSA-N
XLogP4.27
TPSA65.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanyl-3-[2-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl]urea with MolForge

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Related Compounds

1-[(1-Methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-3-[2-methyl-5-(trifluoromethyl)thiophen-3-yl]urea
CID 155388850
1-[2,5-di(propan-2-yl)thiophen-3-yl]-3-[[(3R,5S)-5-fluoro-1-methylpiperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]urea
CID 155388883
1-[2,5-di(propan-2-yl)thiophen-3-yl]-3-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methyl-(1-methylpyrazol-4-yl)sulfamoyl]urea
CID 155389016
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
1-[[(3S,5S)-5-fluoro-1-methylpiperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]-3-(2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)urea
CID 155389125
1-[2,5-di(propan-2-yl)thiophen-3-yl]-3-[[(3S,5S)-5-fluoro-1-methylpiperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]urea
CID 155389153
1-[(1-Cyclopropyl-5-fluoropyrazol-4-yl)-(1-methylpiperidin-3-yl)sulfamoyl]-3-[2,5-di(propan-2-yl)thiophen-3-yl]urea
CID 155389383
1-[(5-Fluoro-1-methylpyrazol-4-yl)-(1-methylpiperidin-4-yl)sulfamoyl]-3-(5-methyl-2-propan-2-ylthiophen-3-yl)urea
CID 155389389
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
1-[(5-fluoro-1-methylpyrazol-4-yl)-(1-methylpiperidin-4-yl)sulfamoyl]-3-(2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)urea
CID 155389489
1-[[(3S,5S)-5-fluoro-1-methylpiperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]-3-(5-methyl-2-propan-2-ylthiophen-3-yl)urea
CID 155389538
1-[(5-Fluoro-1-methylpyrazol-4-yl)-(1-methylpiperidin-3-yl)sulfamoyl]-3-(5-methyl-2-propan-2-ylthiophen-3-yl)urea
CID 155389622

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanyl-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)amino]sulfanyl-3-[2-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl]urea (CID 155400722) is 1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanyl-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)amino]sulfanyl-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)amino]sulfanyl-3-[2-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl]urea is CN1CCCC(N(SNC(=O)Nc2c(C(F)(F)F)sc3c2CCC3)c2cnn(C)c2)C1.
What is the InChIKey of 1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanyl-3-[2-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl]urea?
The InChIKey is XWUGCEQKEUUCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N6OS2/c1-26-8-4-5-12(10-26)28(13-9-23-27(2)11-13)31-25-18(29)24-16-14-6-3-7-15(14)30-17(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)amino]sulfanyl-3-[2-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl]urea?
1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanyl-3-[2-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl]urea has a molecular weight of 474.58 g/mol, XLogP of 4.27, 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)amino]sulfanyl-3-[2-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl]urea is sourced from PubChem (CID 155400722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).