N'-[(1-ethylpiperidin-4-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate

C24H33N6O3S- — CID 155760700

IUPACN'-[(1-ethylpiperidin-4-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate
SMILESCCN1CCC(N(c2cnn(C)c2)S(=O)(=O)/N=C(\[O-])Nc2c3c(cc4c2CCC4)CCC3)CC1
InChIInChI=1S/C24H34N6O3S/c1-3-29-12-10-19(11-13-29)30(20-15-25-28(2)16-20)34(32,33)27-24(31)26-23-21-8-4-6-17(21)14-18-7-5-9-22(18)23/h14-16,19H,3-13H2,1-2H3,(H2,26,27,31)/p-1
InChIKeyQFQXFNBNZVBYBX-UHFFFAOYSA-M
MW485.63 g/mol
LogP1.76
Rot. Bonds6

About N'-[(1-ethylpiperidin-4-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate

N'-[(1-ethylpiperidin-4-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate (PubChem CID 155760700) has the molecular formula C24H33N6O3S- and a molecular weight of 485.63 g/mol. Its IUPAC name is N'-[(1-ethylpiperidin-4-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate.

Molecular Properties

Compound NameN'-[(1-ethylpiperidin-4-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate
PubChem CID155760700
Molecular FormulaC24H33N6O3S-
Molecular Weight485.63 g/mol
Exact Mass485.23
IUPAC NameN'-[(1-ethylpiperidin-4-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate
SMILESCCN1CCC(N(c2cnn(C)c2)S(=O)(=O)/N=C(\[O-])Nc2c3c(cc4c2CCC4)CCC3)CC1
InChIInChI=1S/C24H34N6O3S/c1-3-29-12-10-19(11-13-29)30(20-15-25-28(2)16-20)34(32,33)27-24(31)26-23-21-8-4-6-17(21)14-18-7-5-9-22(18)23/h14-16,19H,3-13H2,1-2H3,(H2,26,27,31)/p-1
InChIKeyQFQXFNBNZVBYBX-UHFFFAOYSA-M
XLogP1.76
TPSA105.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[1-(methoxymethyl)pyrazol-4-yl]-(1-methylpiperidin-4-yl)sulfamoyl]carbamimidate
CID 155760764
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[1-(2-methoxyethyl)pyrazol-4-yl]-(oxan-4-yl)sulfamoyl]carbamimidate
CID 155760615
CID 155225310
CID 155225310
pentasodium;N'-[2-(azetidin-1-yl)ethyl-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[(1-ethylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-(2-oxaspiro[3.3]heptan-6-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-(1-propan-2-ylazetidin-3-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfamoyl]carbamimidate
CID 167571713
N'-[(1-methylpyrazol-4-yl)-[[(2R)-oxan-2-yl]methyl]sulfamoyl]-N-(2-tricyclo[6.2.0.03,6]deca-1(8),2,6-trienyl)carbamimidate
CID 170689304
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpiperidin-4-yl)methyl-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]carbamimidate
CID 155760609
N'-[(3-ethyl-4-methyl-1,2-oxazol-5-yl)-(oxan-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate
CID 155760729
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpyrazol-4-yl)-[2-(2,2,2-trifluoroethyl)-2-azaspiro[3.3]heptan-6-yl]sulfamoyl]urea
CID 155459273
N'-[2-(dimethylamino)ethyl-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate
CID 164823146
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyl-1,3-oxazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate
CID 155760704
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(4-methylfuran-2-yl)-(oxan-4-yl)sulfamoyl]carbamimidate
CID 155760589
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylazetidin-2-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]urea
CID 155225377

Frequently Asked Questions

What is the IUPAC name of N'-[(1-ethylpiperidin-4-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate?
The IUPAC name of N'-[(1-ethylpiperidin-4-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate (CID 155760700) is N'-[(1-ethylpiperidin-4-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate.
What is the SMILES notation for N'-[(1-ethylpiperidin-4-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate?
The canonical SMILES for N'-[(1-ethylpiperidin-4-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate is CCN1CCC(N(c2cnn(C)c2)S(=O)(=O)/N=C(\[O-])Nc2c3c(cc4c2CCC4)CCC3)CC1.
What is the InChIKey of N'-[(1-ethylpiperidin-4-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate?
The InChIKey is QFQXFNBNZVBYBX-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H34N6O3S/c1-3-29-12-10-19(11-13-29)30(20-15-25-28(2)16-20)34(32,33)27-24(31)26-23-21-8-4-6-17(21)14-18-7-5-9-22(18)23/h14-16,19H,3-13H2,1-2H3,(H2,26,27,31)/p-1.
What are the key properties of N'-[(1-ethylpiperidin-4-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate?
N'-[(1-ethylpiperidin-4-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate has a molecular weight of 485.63 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1-ethylpiperidin-4-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate is sourced from PubChem (CID 155760700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).