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

C19H29FN6O3S2 — CID 155389538

IUPAC1-[[(3S,5S)-5-fluoro-1-methylpiperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]-3-(5-methyl-2-propan-2-ylthiophen-3-yl)urea
SMILESCc1cc(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/C19H29FN6O3S2/c1-12(2)18-17(6-13(3)30-18)22-19(27)23-31(28,29)26(16-8-21-25(5)11-16)15-7-14(20)9-24(4)10-15/h6,8,11-12,14-15H,7,9-10H2,1-5H3,(H2,22,23,27)/t14-,15-/m0/s1
InChIKeyPVFPTMADTKSZDP-GJZGRUSLSA-N
MW472.61 g/mol
LogP2.83
Rot. Bonds6

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

1-[[(3S,5S)-5-fluoro-1-methylpiperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]-3-(5-methyl-2-propan-2-ylthiophen-3-yl)urea (PubChem CID 155389538) has the molecular formula C19H29FN6O3S2 and a molecular weight of 472.61 g/mol. Its IUPAC name is 1-[[(3S,5S)-5-fluoro-1-methylpiperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]-3-(5-methyl-2-propan-2-ylthiophen-3-yl)urea.

Molecular Properties

Compound Name1-[[(3S,5S)-5-fluoro-1-methylpiperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]-3-(5-methyl-2-propan-2-ylthiophen-3-yl)urea
PubChem CID155389538
Molecular FormulaC19H29FN6O3S2
Molecular Weight472.61 g/mol
Exact Mass472.17
IUPAC Name1-[[(3S,5S)-5-fluoro-1-methylpiperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]-3-(5-methyl-2-propan-2-ylthiophen-3-yl)urea
SMILESCc1cc(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/C19H29FN6O3S2/c1-12(2)18-17(6-13(3)30-18)22-19(27)23-31(28,29)26(16-8-21-25(5)11-16)15-7-14(20)9-24(4)10-15/h6,8,11-12,14-15H,7,9-10H2,1-5H3,(H2,22,23,27)/t14-,15-/m0/s1
InChIKeyPVFPTMADTKSZDP-GJZGRUSLSA-N
XLogP2.83
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 ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,5S)-5-fluoro-1-methylpiperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]-3-(5-methyl-2-propan-2-ylthiophen-3-yl)urea?
The IUPAC name of 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) is 1-[[(3S,5S)-5-fluoro-1-methylpiperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]-3-(5-methyl-2-propan-2-ylthiophen-3-yl)urea.
What is the SMILES notation for 1-[[(3S,5S)-5-fluoro-1-methylpiperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]-3-(5-methyl-2-propan-2-ylthiophen-3-yl)urea?
The canonical SMILES for 1-[[(3S,5S)-5-fluoro-1-methylpiperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]-3-(5-methyl-2-propan-2-ylthiophen-3-yl)urea is Cc1cc(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-[[(3S,5S)-5-fluoro-1-methylpiperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]-3-(5-methyl-2-propan-2-ylthiophen-3-yl)urea?
The InChIKey is PVFPTMADTKSZDP-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H29FN6O3S2/c1-12(2)18-17(6-13(3)30-18)22-19(27)23-31(28,29)26(16-8-21-25(5)11-16)15-7-14(20)9-24(4)10-15/h6,8,11-12,14-15H,7,9-10H2,1-5H3,(H2,22,23,27)/t14-,15-/m0/s1.
What are the key properties of 1-[[(3S,5S)-5-fluoro-1-methylpiperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]-3-(5-methyl-2-propan-2-ylthiophen-3-yl)urea?
1-[[(3S,5S)-5-fluoro-1-methylpiperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]-3-(5-methyl-2-propan-2-ylthiophen-3-yl)urea has a molecular weight of 472.61 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S,5S)-5-fluoro-1-methylpiperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]-3-(5-methyl-2-propan-2-ylthiophen-3-yl)urea is sourced from PubChem (CID 155389538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).