1-[(5-fluoro-1-methylpyrazol-4-yl)-(1-methylpiperidin-4-yl)sulfamoyl]-3-(5-methyl-2-propan-2-ylthiophen-3-yl)urea

C19H29FN6O3S2 — CID 155389389

IUPAC1-[(5-fluoro-1-methylpyrazol-4-yl)-(1-methylpiperidin-4-yl)sulfamoyl]-3-(5-methyl-2-propan-2-ylthiophen-3-yl)urea
SMILESCc1cc(NC(=O)NS(=O)(=O)N(c2cnn(C)c2F)C2CCN(C)CC2)c(C(C)C)s1
InChIInChI=1S/C19H29FN6O3S2/c1-12(2)17-15(10-13(3)30-17)22-19(27)23-31(28,29)26(14-6-8-24(4)9-7-14)16-11-21-25(5)18(16)20/h10-12,14H,6-9H2,1-5H3,(H2,22,23,27)
InChIKeyBRWHMIPYMAGJDJ-UHFFFAOYSA-N
MW472.61 g/mol
LogP3.02
Rot. Bonds6

About 1-[(5-fluoro-1-methylpyrazol-4-yl)-(1-methylpiperidin-4-yl)sulfamoyl]-3-(5-methyl-2-propan-2-ylthiophen-3-yl)urea

1-[(5-fluoro-1-methylpyrazol-4-yl)-(1-methylpiperidin-4-yl)sulfamoyl]-3-(5-methyl-2-propan-2-ylthiophen-3-yl)urea (PubChem CID 155389389) has the molecular formula C19H29FN6O3S2 and a molecular weight of 472.61 g/mol. Its IUPAC name is 1-[(5-fluoro-1-methylpyrazol-4-yl)-(1-methylpiperidin-4-yl)sulfamoyl]-3-(5-methyl-2-propan-2-ylthiophen-3-yl)urea.

Molecular Properties

Compound Name1-[(5-fluoro-1-methylpyrazol-4-yl)-(1-methylpiperidin-4-yl)sulfamoyl]-3-(5-methyl-2-propan-2-ylthiophen-3-yl)urea
PubChem CID155389389
Molecular FormulaC19H29FN6O3S2
Molecular Weight472.61 g/mol
Exact Mass472.17
IUPAC Name1-[(5-fluoro-1-methylpyrazol-4-yl)-(1-methylpiperidin-4-yl)sulfamoyl]-3-(5-methyl-2-propan-2-ylthiophen-3-yl)urea
SMILESCc1cc(NC(=O)NS(=O)(=O)N(c2cnn(C)c2F)C2CCN(C)CC2)c(C(C)C)s1
InChIInChI=1S/C19H29FN6O3S2/c1-12(2)17-15(10-13(3)30-17)22-19(27)23-31(28,29)26(14-6-8-24(4)9-7-14)16-11-21-25(5)18(16)20/h10-12,14H,6-9H2,1-5H3,(H2,22,23,27)
InChIKeyBRWHMIPYMAGJDJ-UHFFFAOYSA-N
XLogP3.02
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 53.02
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-(5-methyl-2-propan-2-ylthiophen-3-yl)urea?
The IUPAC name of 1-[(5-fluoro-1-methylpyrazol-4-yl)-(1-methylpiperidin-4-yl)sulfamoyl]-3-(5-methyl-2-propan-2-ylthiophen-3-yl)urea (CID 155389389) is 1-[(5-fluoro-1-methylpyrazol-4-yl)-(1-methylpiperidin-4-yl)sulfamoyl]-3-(5-methyl-2-propan-2-ylthiophen-3-yl)urea.
What is the SMILES notation for 1-[(5-fluoro-1-methylpyrazol-4-yl)-(1-methylpiperidin-4-yl)sulfamoyl]-3-(5-methyl-2-propan-2-ylthiophen-3-yl)urea?
The canonical SMILES for 1-[(5-fluoro-1-methylpyrazol-4-yl)-(1-methylpiperidin-4-yl)sulfamoyl]-3-(5-methyl-2-propan-2-ylthiophen-3-yl)urea is Cc1cc(NC(=O)NS(=O)(=O)N(c2cnn(C)c2F)C2CCN(C)CC2)c(C(C)C)s1.
What is the InChIKey of 1-[(5-fluoro-1-methylpyrazol-4-yl)-(1-methylpiperidin-4-yl)sulfamoyl]-3-(5-methyl-2-propan-2-ylthiophen-3-yl)urea?
The InChIKey is BRWHMIPYMAGJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN6O3S2/c1-12(2)17-15(10-13(3)30-17)22-19(27)23-31(28,29)26(14-6-8-24(4)9-7-14)16-11-21-25(5)18(16)20/h10-12,14H,6-9H2,1-5H3,(H2,22,23,27).
What are the key properties of 1-[(5-fluoro-1-methylpyrazol-4-yl)-(1-methylpiperidin-4-yl)sulfamoyl]-3-(5-methyl-2-propan-2-ylthiophen-3-yl)urea?
1-[(5-fluoro-1-methylpyrazol-4-yl)-(1-methylpiperidin-4-yl)sulfamoyl]-3-(5-methyl-2-propan-2-ylthiophen-3-yl)urea has a molecular weight of 472.61 g/mol, XLogP of 3.02, 6 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-(5-methyl-2-propan-2-ylthiophen-3-yl)urea is sourced from PubChem (CID 155389389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).