4-chloro-3-[[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfanyl]benzonitrile

C20H24ClN3O2S — CID 169144219

IUPAC4-chloro-3-[[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfanyl]benzonitrile
SMILESN#Cc1ccc(Cl)c(SN2CCC3(CC2)CC(N2CC4(COC4)C2)CO3)c1
InChIInChI=1S/C20H24ClN3O2S/c21-17-2-1-15(9-22)7-18(17)27-24-5-3-20(4-6-24)8-16(10-26-20)23-11-19(12-23)13-25-14-19/h1-2,7,16H,3-6,8,10-14H2
InChIKeyYYCVYPCRWILGHP-UHFFFAOYSA-N
MW405.95 g/mol
LogP3.17
Rot. Bonds3

About 4-chloro-3-[[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfanyl]benzonitrile

4-chloro-3-[[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfanyl]benzonitrile (PubChem CID 169144219) has the molecular formula C20H24ClN3O2S and a molecular weight of 405.95 g/mol. Its IUPAC name is 4-chloro-3-[[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfanyl]benzonitrile.

Molecular Properties

Compound Name4-chloro-3-[[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfanyl]benzonitrile
PubChem CID169144219
Molecular FormulaC20H24ClN3O2S
Molecular Weight405.95 g/mol
Exact Mass405.13
IUPAC Name4-chloro-3-[[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfanyl]benzonitrile
SMILESN#Cc1ccc(Cl)c(SN2CCC3(CC2)CC(N2CC4(COC4)C2)CO3)c1
InChIInChI=1S/C20H24ClN3O2S/c21-17-2-1-15(9-22)7-18(17)27-24-5-3-20(4-6-24)8-16(10-26-20)23-11-19(12-23)13-25-14-19/h1-2,7,16H,3-6,8,10-14H2
InChIKeyYYCVYPCRWILGHP-UHFFFAOYSA-N
XLogP3.17
TPSA48.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.95
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-(4-fluorophenyl)sulfonyl-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decane
CID 169144154
4-fluoro-3-[(3-oxo-1-oxa-8-azaspiro[4.5]decan-8-yl)sulfanyl]benzonitrile
CID 170120108
4-[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile
CID 118744571
8-(2-chloro-4-methylphenyl)sulfanyl-N-(oxan-4-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 170120146
8-(2,6-difluoro-4-methylphenyl)sulfanyl-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane
CID 170119547
6-[8-[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfanyl-8-azaspiro[4.5]decan-3-yl]-2-oxa-6-azaspiro[3.3]heptane
CID 170121314
(3R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-3-[(5R)-2-oxa-7-azaspiro[4.4]nonan-7-yl]-1-oxa-8-azaspiro[4.5]decane
CID 169143938
4-[(3R,5R)-3-propan-2-yl-1-oxa-7-azaspiro[4.4]nonan-7-yl]benzonitrile
CID 124520491
4-(3-azaspiro[5.5]undecan-3-yl)-3-chlorobenzonitrile
CID 63510167
3-[(1R)-1-(3,8-dioxa-11-azaspiro[5.6]dodecan-11-yl)ethyl]benzonitrile
CID 99829701
3-chloro-4-(dicyclopropylmethylamino)benzonitrile
CID 63094126
3-(5-fluorocyclohepta-1,6-dien-3-yn-1-yl)sulfanyl-4-[4-(oxetan-3-yl)piperazin-1-yl]benzonitrile
CID 163911083

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfanyl]benzonitrile?
The IUPAC name of 4-chloro-3-[[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfanyl]benzonitrile (CID 169144219) is 4-chloro-3-[[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfanyl]benzonitrile.
What is the SMILES notation for 4-chloro-3-[[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfanyl]benzonitrile?
The canonical SMILES for 4-chloro-3-[[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfanyl]benzonitrile is N#Cc1ccc(Cl)c(SN2CCC3(CC2)CC(N2CC4(COC4)C2)CO3)c1.
What is the InChIKey of 4-chloro-3-[[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfanyl]benzonitrile?
The InChIKey is YYCVYPCRWILGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O2S/c21-17-2-1-15(9-22)7-18(17)27-24-5-3-20(4-6-24)8-16(10-26-20)23-11-19(12-23)13-25-14-19/h1-2,7,16H,3-6,8,10-14H2.
What are the key properties of 4-chloro-3-[[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfanyl]benzonitrile?
4-chloro-3-[[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfanyl]benzonitrile has a molecular weight of 405.95 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfanyl]benzonitrile is sourced from PubChem (CID 169144219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).