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

C24H31N4O5S- — CID 155760729

IUPACN'-[(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
SMILESCCc1noc(N(C2CCOCC2)S(=O)(=O)/N=C(\[O-])Nc2c3c(cc4c2CCC4)CCC3)c1C
InChIInChI=1S/C24H32N4O5S/c1-3-21-15(2)23(33-26-21)28(18-10-12-32-13-11-18)34(30,31)27-24(29)25-22-19-8-4-6-16(19)14-17-7-5-9-20(17)22/h14,18H,3-13H2,1-2H3,(H2,25,27,29)/p-1
InChIKeyPFSKHEITEIJSTR-UHFFFAOYSA-M
MW487.60 g/mol
LogP2.58
Rot. Bonds6

About 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

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 (PubChem CID 155760729) has the molecular formula C24H31N4O5S- and a molecular weight of 487.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-[(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
PubChem CID155760729
Molecular FormulaC24H31N4O5S-
Molecular Weight487.60 g/mol
Exact Mass487.20
IUPAC NameN'-[(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
SMILESCCc1noc(N(C2CCOCC2)S(=O)(=O)/N=C(\[O-])Nc2c3c(cc4c2CCC4)CCC3)c1C
InChIInChI=1S/C24H32N4O5S/c1-3-21-15(2)23(33-26-21)28(18-10-12-32-13-11-18)34(30,31)27-24(29)25-22-19-8-4-6-16(19)14-17-7-5-9-20(17)22/h14,18H,3-13H2,1-2H3,(H2,25,27,29)/p-1
InChIKeyPFSKHEITEIJSTR-UHFFFAOYSA-M
XLogP2.58
TPSA120.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 52.58
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'-[(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
sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[[3-(methoxymethyl)-4-methyl-1,2-oxazol-5-yl]-(oxan-4-yl)sulfamoyl]azanide
CID 159586805
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
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
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
CID 155225191
CID 155225191
1-[(3,4-dimethyl-1,2-oxazol-5-yl)-(1-methylpiperidin-3-yl)sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 155459331
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
CID 155225081
CID 155225081
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methyl-1,2,4-triazol-3-yl)-(oxan-4-yl)sulfamoyl]urea
CID 155225247
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyltetrazol-5-yl)-(oxan-4-yl)sulfamoyl]urea
CID 155459327

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1noc(N(C2CCOCC2)S(=O)(=O)/N=C(\[O-])Nc2c3c(cc4c2CCC4)CCC3)c1C.
What is the InChIKey of 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?
The InChIKey is PFSKHEITEIJSTR-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H32N4O5S/c1-3-21-15(2)23(33-26-21)28(18-10-12-32-13-11-18)34(30,31)27-24(29)25-22-19-8-4-6-16(19)14-17-7-5-9-20(17)22/h14,18H,3-13H2,1-2H3,(H2,25,27,29)/p-1.
What are the key properties of 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?
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 has a molecular weight of 487.60 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155760729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).