1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methylsulfamoyl]urea

C23H35N5O3S — CID 164793573

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methylsulfamoyl]urea
SMILESCC(C)N1CC2CCC(C1)N2CNS(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C23H35N5O3S/c1-15(2)27-12-18-9-10-19(13-27)28(18)14-24-32(30,31)26-23(29)25-22-20-7-3-5-16(20)11-17-6-4-8-21(17)22/h11,15,18-19,24H,3-10,12-14H2,1-2H3,(H2,25,26,29)
InChIKeyLNZAIKFIODSRAF-UHFFFAOYSA-N
MW461.63 g/mol
LogP2.13
Rot. Bonds6

About 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methylsulfamoyl]urea

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methylsulfamoyl]urea (PubChem CID 164793573) has the molecular formula C23H35N5O3S and a molecular weight of 461.63 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methylsulfamoyl]urea.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methylsulfamoyl]urea
PubChem CID164793573
Molecular FormulaC23H35N5O3S
Molecular Weight461.63 g/mol
Exact Mass461.25
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methylsulfamoyl]urea
SMILESCC(C)N1CC2CCC(C1)N2CNS(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C23H35N5O3S/c1-15(2)27-12-18-9-10-19(13-27)28(18)14-24-32(30,31)26-23(29)25-22-20-7-3-5-16(20)11-17-6-4-8-21(17)22/h11,15,18-19,24H,3-10,12-14H2,1-2H3,(H2,25,26,29)
InChIKeyLNZAIKFIODSRAF-UHFFFAOYSA-N
XLogP2.13
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.63
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methylsulfamoyl]urea with MolForge

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Related Compounds

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1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylazetidin-3-yl)methylsulfamoyl]urea
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CID 146394288
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[methyl-(1-propan-2-ylpyrrolidin-3-yl)sulfamoyl]urea;N-methyl-1-propan-2-ylpyrrolidin-3-amine
CID 165019387
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CID 154593397
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CID 155120766
1-[2-(dimethylamino)propylsulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;2-N,2-N-dimethylpropane-1,2-diamine
CID 165103016
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CID 137403138
1-[(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)sulfanyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146394415
potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-(1-propan-2-ylazetidin-3-yl)sulfonylazanide
CID 155658508
1-butan-2-ylsulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 142529699

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methylsulfamoyl]urea?
The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methylsulfamoyl]urea (CID 164793573) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methylsulfamoyl]urea.
What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methylsulfamoyl]urea?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methylsulfamoyl]urea is CC(C)N1CC2CCC(C1)N2CNS(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methylsulfamoyl]urea?
The InChIKey is LNZAIKFIODSRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O3S/c1-15(2)27-12-18-9-10-19(13-27)28(18)14-24-32(30,31)26-23(29)25-22-20-7-3-5-16(20)11-17-6-4-8-21(17)22/h11,15,18-19,24H,3-10,12-14H2,1-2H3,(H2,25,26,29).
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methylsulfamoyl]urea?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methylsulfamoyl]urea has a molecular weight of 461.63 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methylsulfamoyl]urea is sourced from PubChem (CID 164793573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).