8-(2-chloro-4-methylphenyl)sulfanyl-N-(oxan-4-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine

C20H29ClN2O2S — CID 170120146

IUPAC8-(2-chloro-4-methylphenyl)sulfanyl-N-(oxan-4-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine
SMILESCc1ccc(SN2CCC3(CC2)CC(NC2CCOCC2)CO3)c(Cl)c1
InChIInChI=1S/C20H29ClN2O2S/c1-15-2-3-19(18(21)12-15)26-23-8-6-20(7-9-23)13-17(14-25-20)22-16-4-10-24-11-5-16/h2-3,12,16-17,22H,4-11,13-14H2,1H3
InChIKeyAEYQLYYLAYIWHA-UHFFFAOYSA-N
MW396.98 g/mol
LogP4.05
Rot. Bonds4

About 8-(2-chloro-4-methylphenyl)sulfanyl-N-(oxan-4-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine

8-(2-chloro-4-methylphenyl)sulfanyl-N-(oxan-4-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine (PubChem CID 170120146) has the molecular formula C20H29ClN2O2S and a molecular weight of 396.98 g/mol. Its IUPAC name is 8-(2-chloro-4-methylphenyl)sulfanyl-N-(oxan-4-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine.

Molecular Properties

Compound Name8-(2-chloro-4-methylphenyl)sulfanyl-N-(oxan-4-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine
PubChem CID170120146
Molecular FormulaC20H29ClN2O2S
Molecular Weight396.98 g/mol
Exact Mass396.16
IUPAC Name8-(2-chloro-4-methylphenyl)sulfanyl-N-(oxan-4-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine
SMILESCc1ccc(SN2CCC3(CC2)CC(NC2CCOCC2)CO3)c(Cl)c1
InChIInChI=1S/C20H29ClN2O2S/c1-15-2-3-19(18(21)12-15)26-23-8-6-20(7-9-23)13-17(14-25-20)22-16-4-10-24-11-5-16/h2-3,12,16-17,22H,4-11,13-14H2,1H3
InChIKeyAEYQLYYLAYIWHA-UHFFFAOYSA-N
XLogP4.05
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.98
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[8-(2-chloro-4-methylphenyl)sulfanyl-1-oxa-8-azaspiro[4.5]decan-3-yl]-3-methylazetidin-3-ol
CID 170120143
N-(2-chloro-4-methylphenyl)-2,6-dioxaspiro[4.5]decan-9-amine
CID 79898115
N-cyclopropyl-8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 146475898
8-(2,5-difluorophenyl)sulfanyl-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane
CID 170119558
N-(2,4-dimethylphenyl)-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79898143
3-(cyclopropylamino)-1-oxa-8-azaspiro[4.5]decane-8-carbaldehyde
CID 146475839
8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanyl-N-(2-oxaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 169144072
N-cyclopropyl-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79897682
8-(2,6-difluoro-4-methylphenyl)sulfanyl-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane
CID 170119547
N-(2-bromo-4-methylphenyl)-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79898446
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
2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-5-methylaniline
CID 79906435

Frequently Asked Questions

What is the IUPAC name of 8-(2-chloro-4-methylphenyl)sulfanyl-N-(oxan-4-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine?
The IUPAC name of 8-(2-chloro-4-methylphenyl)sulfanyl-N-(oxan-4-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine (CID 170120146) is 8-(2-chloro-4-methylphenyl)sulfanyl-N-(oxan-4-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine.
What is the SMILES notation for 8-(2-chloro-4-methylphenyl)sulfanyl-N-(oxan-4-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine?
The canonical SMILES for 8-(2-chloro-4-methylphenyl)sulfanyl-N-(oxan-4-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine is Cc1ccc(SN2CCC3(CC2)CC(NC2CCOCC2)CO3)c(Cl)c1.
What is the InChIKey of 8-(2-chloro-4-methylphenyl)sulfanyl-N-(oxan-4-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine?
The InChIKey is AEYQLYYLAYIWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN2O2S/c1-15-2-3-19(18(21)12-15)26-23-8-6-20(7-9-23)13-17(14-25-20)22-16-4-10-24-11-5-16/h2-3,12,16-17,22H,4-11,13-14H2,1H3.
What are the key properties of 8-(2-chloro-4-methylphenyl)sulfanyl-N-(oxan-4-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine?
8-(2-chloro-4-methylphenyl)sulfanyl-N-(oxan-4-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine has a molecular weight of 396.98 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloro-4-methylphenyl)sulfanyl-N-(oxan-4-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine is sourced from PubChem (CID 170120146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).