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

C26H37N6O3S- — CID 155760609

IUPACN-(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
SMILESCC(C)n1cc(N(CC2CCN(C)CC2)S(=O)(=O)/N=C(\[O-])Nc2c3c(cc4c2CCC4)CCC3)cn1
InChIInChI=1S/C26H38N6O3S/c1-18(2)31-17-22(15-27-31)32(16-19-10-12-30(3)13-11-19)36(34,35)29-26(33)28-25-23-8-4-6-20(23)14-21-7-5-9-24(21)25/h14-15,17-19H,4-13,16H2,1-3H3,(H2,28,29,33)/p-1
InChIKeyWUWOHVGHPUWDKJ-UHFFFAOYSA-M
MW513.69 g/mol
LogP2.66
Rot. Bonds7

About 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

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 (PubChem CID 155760609) has the molecular formula C26H37N6O3S- and a molecular weight of 513.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID155760609
Molecular FormulaC26H37N6O3S-
Molecular Weight513.69 g/mol
Exact Mass513.27
IUPAC NameN-(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
SMILESCC(C)n1cc(N(CC2CCN(C)CC2)S(=O)(=O)/N=C(\[O-])Nc2c3c(cc4c2CCC4)CCC3)cn1
InChIInChI=1S/C26H38N6O3S/c1-18(2)31-17-22(15-27-31)32(16-19-10-12-30(3)13-11-19)36(34,35)29-26(33)28-25-23-8-4-6-20(23)14-21-7-5-9-24(21)25/h14-15,17-19H,4-13,16H2,1-3H3,(H2,28,29,33)/p-1
InChIKeyWUWOHVGHPUWDKJ-UHFFFAOYSA-M
XLogP2.66
TPSA105.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.69
LogP ≤ 52.66
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)n1cc(N(CC2CCN(C)CC2)S(=O)(=O)/N=C(\[O-])Nc2c3c(cc4c2CCC4)CCC3)cn1.
What is the InChIKey of 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?
The InChIKey is WUWOHVGHPUWDKJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H38N6O3S/c1-18(2)31-17-22(15-27-31)32(16-19-10-12-30(3)13-11-19)36(34,35)29-26(33)28-25-23-8-4-6-20(23)14-21-7-5-9-24(21)25/h14-15,17-19H,4-13,16H2,1-3H3,(H2,28,29,33)/p-1.
What are the key properties of 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?
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 has a molecular weight of 513.69 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155760609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).