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

C21H33FN6O3S2 — CID 155388883

IUPAC1-[2,5-di(propan-2-yl)thiophen-3-yl]-3-[[(3R,5S)-5-fluoro-1-methylpiperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]urea
SMILESCC(C)c1cc(NC(=O)NS(=O)(=O)N(c2cnn(C)c2)[C@@H]2C[C@H](F)CN(C)C2)c(C(C)C)s1
InChIInChI=1S/C21H33FN6O3S2/c1-13(2)19-8-18(20(32-19)14(3)4)24-21(29)25-33(30,31)28(17-9-23-27(6)12-17)16-7-15(22)10-26(5)11-16/h8-9,12-16H,7,10-11H2,1-6H3,(H2,24,25,29)/t15-,16+/m0/s1
InChIKeyGLWPYVKGLDGNRI-JKSUJKDBSA-N
MW500.67 g/mol
LogP3.64
Rot. Bonds7

About 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

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 (PubChem CID 155388883) has the molecular formula C21H33FN6O3S2 and a molecular weight of 500.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[2,5-di(propan-2-yl)thiophen-3-yl]-3-[[(3R,5S)-5-fluoro-1-methylpiperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]urea
PubChem CID155388883
Molecular FormulaC21H33FN6O3S2
Molecular Weight500.67 g/mol
Exact Mass500.20
IUPAC Name1-[2,5-di(propan-2-yl)thiophen-3-yl]-3-[[(3R,5S)-5-fluoro-1-methylpiperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]urea
SMILESCC(C)c1cc(NC(=O)NS(=O)(=O)N(c2cnn(C)c2)[C@@H]2C[C@H](F)CN(C)C2)c(C(C)C)s1
InChIInChI=1S/C21H33FN6O3S2/c1-13(2)19-8-18(20(32-19)14(3)4)24-21(29)25-33(30,31)28(17-9-23-27(6)12-17)16-7-15(22)10-26(5)11-16/h8-9,12-16H,7,10-11H2,1-6H3,(H2,24,25,29)/t15-,16+/m0/s1
InChIKeyGLWPYVKGLDGNRI-JKSUJKDBSA-N
XLogP3.64
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.67
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1cc(NC(=O)NS(=O)(=O)N(c2cnn(C)c2)[C@@H]2C[C@H](F)CN(C)C2)c(C(C)C)s1.
What is the InChIKey of 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?
The InChIKey is GLWPYVKGLDGNRI-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H33FN6O3S2/c1-13(2)19-8-18(20(32-19)14(3)4)24-21(29)25-33(30,31)28(17-9-23-27(6)12-17)16-7-15(22)10-26(5)11-16/h8-9,12-16H,7,10-11H2,1-6H3,(H2,24,25,29)/t15-,16+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 500.67 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155388883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).