1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(5S)-8-(1-methylazetidin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]urea

C24H34N4O3S — CID 155120766

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(5S)-8-(1-methylazetidin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]urea
SMILESCN1CC(N2C3CC[C@H]2CC(S(=O)(=O)NC(=O)Nc2c4c(cc5c2CCC5)CCC4)C3)C1
InChIInChI=1S/C24H34N4O3S/c1-27-13-19(14-27)28-17-8-9-18(28)12-20(11-17)32(30,31)26-24(29)25-23-21-6-2-4-15(21)10-16-5-3-7-22(16)23/h10,17-20H,2-9,11-14H2,1H3,(H2,25,26,29)/t17-,18?,20?/m0/s1
InChIKeyCKEUWSOBCNYPAC-ZJRDLVKKSA-N
MW458.63 g/mol
LogP2.42
Rot. Bonds4

About 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(5S)-8-(1-methylazetidin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]urea

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(5S)-8-(1-methylazetidin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]urea (PubChem CID 155120766) has the molecular formula C24H34N4O3S and a molecular weight of 458.63 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(5S)-8-(1-methylazetidin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]urea.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(5S)-8-(1-methylazetidin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]urea
PubChem CID155120766
Molecular FormulaC24H34N4O3S
Molecular Weight458.63 g/mol
Exact Mass458.24
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(5S)-8-(1-methylazetidin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]urea
SMILESCN1CC(N2C3CC[C@H]2CC(S(=O)(=O)NC(=O)Nc2c4c(cc5c2CCC5)CCC4)C3)C1
InChIInChI=1S/C24H34N4O3S/c1-27-13-19(14-27)28-17-8-9-18(28)12-20(11-17)32(30,31)26-24(29)25-23-21-6-2-4-15(21)10-16-5-3-7-22(16)23/h10,17-20H,2-9,11-14H2,1H3,(H2,25,26,29)/t17-,18?,20?/m0/s1
InChIKeyCKEUWSOBCNYPAC-ZJRDLVKKSA-N
XLogP2.42
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.63
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(5S)-8-(1-methylazetidin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]urea with MolForge

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Related Compounds

1-(1-cyclohexylazetidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137403138
1-(1-cyclopropylpyrrolidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;molecular hydrogen
CID 142513099
1-(1-ethyl-5-oxopyrrolidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(1R,5S)-8-(1-methylazetidin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxolan-2-ylmethyl)azetidin-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxolan-3-ylmethyl)azetidin-3-yl]sulfonylurea
CID 167678688
CID 175724048
CID 175724048
CID 175724097
CID 175724097
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylazetidin-3-yl)methylsulfamoyl]urea
CID 146394255
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(3-hydroxypropyl)azetidin-3-yl]sulfonylurea
CID 137403185
CID 175724043
CID 175724043
1-[1-(2-fluoroethyl)piperidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137402505
1-[1-(cyanomethyl)piperidin-4-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137403219
CID 175947001
CID 175947001
CID 175744007
CID 175744007

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(5S)-8-(1-methylazetidin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]urea?
The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(5S)-8-(1-methylazetidin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]urea (CID 155120766) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(5S)-8-(1-methylazetidin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]urea.
What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(5S)-8-(1-methylazetidin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]urea?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(5S)-8-(1-methylazetidin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]urea is CN1CC(N2C3CC[C@H]2CC(S(=O)(=O)NC(=O)Nc2c4c(cc5c2CCC5)CCC4)C3)C1.
What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(5S)-8-(1-methylazetidin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]urea?
The InChIKey is CKEUWSOBCNYPAC-ZJRDLVKKSA-N. The full InChI is InChI=1S/C24H34N4O3S/c1-27-13-19(14-27)28-17-8-9-18(28)12-20(11-17)32(30,31)26-24(29)25-23-21-6-2-4-15(21)10-16-5-3-7-22(16)23/h10,17-20H,2-9,11-14H2,1H3,(H2,25,26,29)/t17-,18?,20?/m0/s1.
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(5S)-8-(1-methylazetidin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]urea?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(5S)-8-(1-methylazetidin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]urea has a molecular weight of 458.63 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 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-[[(5S)-8-(1-methylazetidin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]urea is sourced from PubChem (CID 155120766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).