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

C19H27FN6O3S2 — CID 155389489

IUPAC1-[(5-fluoro-1-methylpyrazol-4-yl)-(1-methylpiperidin-4-yl)sulfamoyl]-3-(2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)urea
SMILESCc1sc2c(c1NC(=O)NS(=O)(=O)N(c1cnn(C)c1F)C1CCN(C)CC1)CCC2
InChIInChI=1S/C19H27FN6O3S2/c1-12-17(14-5-4-6-16(14)30-12)22-19(27)23-31(28,29)26(13-7-9-24(2)10-8-13)15-11-21-25(3)18(15)20/h11,13H,4-10H2,1-3H3,(H2,22,23,27)
InChIKeyDJQYNNXJMDXBSE-UHFFFAOYSA-N
MW470.60 g/mol
LogP2.38
Rot. Bonds5

About 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

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 (PubChem CID 155389489) has the molecular formula C19H27FN6O3S2 and a molecular weight of 470.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(5-fluoro-1-methylpyrazol-4-yl)-(1-methylpiperidin-4-yl)sulfamoyl]-3-(2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)urea
PubChem CID155389489
Molecular FormulaC19H27FN6O3S2
Molecular Weight470.60 g/mol
Exact Mass470.16
IUPAC Name1-[(5-fluoro-1-methylpyrazol-4-yl)-(1-methylpiperidin-4-yl)sulfamoyl]-3-(2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)urea
SMILESCc1sc2c(c1NC(=O)NS(=O)(=O)N(c1cnn(C)c1F)C1CCN(C)CC1)CCC2
InChIInChI=1S/C19H27FN6O3S2/c1-12-17(14-5-4-6-16(14)30-12)22-19(27)23-31(28,29)26(13-7-9-24(2)10-8-13)15-11-21-25(3)18(15)20/h11,13H,4-10H2,1-3H3,(H2,22,23,27)
InChIKeyDJQYNNXJMDXBSE-UHFFFAOYSA-N
XLogP2.38
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1sc2c(c1NC(=O)NS(=O)(=O)N(c1cnn(C)c1F)C1CCN(C)CC1)CCC2.
What is the InChIKey of 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?
The InChIKey is DJQYNNXJMDXBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN6O3S2/c1-12-17(14-5-4-6-16(14)30-12)22-19(27)23-31(28,29)26(13-7-9-24(2)10-8-13)15-11-21-25(3)18(15)20/h11,13H,4-10H2,1-3H3,(H2,22,23,27).
What are the key properties of 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?
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 has a molecular weight of 470.60 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155389489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).