1-(2-ethyl-5-propan-2-ylfuran-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea

C20H32N6O2S — CID 155737703

IUPAC1-(2-ethyl-5-propan-2-ylfuran-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea
SMILESCCc1oc(C(C)C)cc1NC(=O)NSN(c1cnn(C)c1)C1CCCN(C)C1
InChIInChI=1S/C20H32N6O2S/c1-6-18-17(10-19(28-18)14(2)3)22-20(27)23-29-26(16-11-21-25(5)13-16)15-8-7-9-24(4)12-15/h10-11,13-15H,6-9,12H2,1-5H3,(H2,22,23,27)
InChIKeyGYAOKJDUQPSRNU-UHFFFAOYSA-N
MW420.58 g/mol
LogP3.98
Rot. Bonds7

About 1-(2-ethyl-5-propan-2-ylfuran-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea

1-(2-ethyl-5-propan-2-ylfuran-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea (PubChem CID 155737703) has the molecular formula C20H32N6O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is 1-(2-ethyl-5-propan-2-ylfuran-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea.

Molecular Properties

Compound Name1-(2-ethyl-5-propan-2-ylfuran-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea
PubChem CID155737703
Molecular FormulaC20H32N6O2S
Molecular Weight420.58 g/mol
Exact Mass420.23
IUPAC Name1-(2-ethyl-5-propan-2-ylfuran-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea
SMILESCCc1oc(C(C)C)cc1NC(=O)NSN(c1cnn(C)c1)C1CCCN(C)C1
InChIInChI=1S/C20H32N6O2S/c1-6-18-17(10-19(28-18)14(2)3)22-20(27)23-29-26(16-11-21-25(5)13-16)15-8-7-9-24(4)12-15/h10-11,13-15H,6-9,12H2,1-5H3,(H2,22,23,27)
InChIKeyGYAOKJDUQPSRNU-UHFFFAOYSA-N
XLogP3.98
TPSA78.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-2-propan-2-ylthiophen-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea
CID 155737639
1-[(1-cyclopropylpyrazol-4-yl)-(1-methylpiperidin-3-yl)amino]sulfanyl-3-[2,5-di(propan-2-yl)thiophen-3-yl]urea
CID 155400712
1-(2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea
CID 155400875
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
1-(5-chloro-2-propan-2-ylthiophen-3-yl)-3-[[(3S)-1-methylpiperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]urea
CID 155388875
tert-butyl N-[(1-cyclopropylpyrazol-4-yl)-(1-methylpiperidin-3-yl)amino]sulfanylcarbamate
CID 155400863
2-(3,5-dimethylphenyl)-N-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfinamoyl]acetamide
CID 155396509
1-methyl-3-[(1-methylpyrazol-4-yl)-sulfinatoamino]piperidine
CID 155396534
1-(2,5-diethylfuran-3-yl)-1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]urea
CID 175713048
1-(2-ethyl-5-propan-2-ylthiophen-3-yl)-3-[[(3S)-1-[[2-methyl-4-[[(3S)-1-methylpiperidin-3-yl]-[(2-methyl-5-propan-2-ylthiophen-3-yl)carbamoylsulfamoyl]amino]pyrazol-2-ium-1-yl]methyl]piperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]urea
CID 155737716
N-(1-methylpiperidin-3-yl)-N-(1-methylpyrazol-4-yl)thiohydroxylamine
CID 155737799
1-(5-methyl-2-propan-2-ylthiophen-3-yl)-3-[(1-methylpyrazol-4-yl)-[(3S)-1-methylpyrrolidin-3-yl]sulfamoyl]urea
CID 155389463

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-5-propan-2-ylfuran-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea?
The IUPAC name of 1-(2-ethyl-5-propan-2-ylfuran-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea (CID 155737703) is 1-(2-ethyl-5-propan-2-ylfuran-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea.
What is the SMILES notation for 1-(2-ethyl-5-propan-2-ylfuran-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea?
The canonical SMILES for 1-(2-ethyl-5-propan-2-ylfuran-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea is CCc1oc(C(C)C)cc1NC(=O)NSN(c1cnn(C)c1)C1CCCN(C)C1.
What is the InChIKey of 1-(2-ethyl-5-propan-2-ylfuran-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea?
The InChIKey is GYAOKJDUQPSRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O2S/c1-6-18-17(10-19(28-18)14(2)3)22-20(27)23-29-26(16-11-21-25(5)13-16)15-8-7-9-24(4)12-15/h10-11,13-15H,6-9,12H2,1-5H3,(H2,22,23,27).
What are the key properties of 1-(2-ethyl-5-propan-2-ylfuran-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea?
1-(2-ethyl-5-propan-2-ylfuran-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea has a molecular weight of 420.58 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-5-propan-2-ylfuran-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea is sourced from PubChem (CID 155737703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).