(4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine

C19H20Cl2N6OS — CID 139427459

IUPAC(4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESN[C@@H]1COCC12CCN(c1ncc(Sc3cccc(Cl)c3Cl)c3nncn13)CC2
InChIInChI=1S/C19H20Cl2N6OS/c20-12-2-1-3-13(16(12)21)29-14-8-23-18(27-11-24-25-17(14)27)26-6-4-19(5-7-26)10-28-9-15(19)22/h1-3,8,11,15H,4-7,9-10,22H2/t15-/m1/s1
InChIKeyMAYNSUXOIWOCGG-OAHLLOKOSA-N
MW451.38 g/mol
LogP3.53
Rot. Bonds3

About (4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine

(4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 139427459) has the molecular formula C19H20Cl2N6OS and a molecular weight of 451.38 g/mol. Its IUPAC name is (4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID139427459
Molecular FormulaC19H20Cl2N6OS
Molecular Weight451.38 g/mol
Exact Mass450.08
IUPAC Name(4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESN[C@@H]1COCC12CCN(c1ncc(Sc3cccc(Cl)c3Cl)c3nncn13)CC2
InChIInChI=1S/C19H20Cl2N6OS/c20-12-2-1-3-13(16(12)21)29-14-8-23-18(27-11-24-25-17(14)27)26-6-4-19(5-7-26)10-28-9-15(19)22/h1-3,8,11,15H,4-7,9-10,22H2/t15-/m1/s1
InChIKeyMAYNSUXOIWOCGG-OAHLLOKOSA-N
XLogP3.53
TPSA81.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.38
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine with MolForge

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Related Compounds

(11R)-3-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecan-11-amine
CID 151600041
8-[7-amino-8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 164743555
(4R)-8-[8-(2,3-dichlorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
CID 139427222
8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 155408437
(4S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-4-amine
CID 155184982
(1S)-1'-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
CID 146466979
4-[[5-(4-amino-4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]sulfanyl]-3-chloropyridin-2-amine
CID 139427450
8-[8-(2,3-dichlorophenyl)imidazo[1,2-a]pyrazin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 164743853
(3S,4S)-8-[8-[[3-chloro-2-[2-(1-methylpyrazol-3-yl)ethynyl]-4-pyridinyl]sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 171782725
(3S,4S)-8-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-N,3-dimethyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 158134535
(4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-[(Z)-2-(methylideneamino)ethenyl]-8-azaspiro[4.5]dec-2-en-4-amine
CID 155322402
(4R)-8-(8-propylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine
CID 156624885

Frequently Asked Questions

What is the IUPAC name of (4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 139427459) is (4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine is N[C@@H]1COCC12CCN(c1ncc(Sc3cccc(Cl)c3Cl)c3nncn13)CC2.
What is the InChIKey of (4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is MAYNSUXOIWOCGG-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H20Cl2N6OS/c20-12-2-1-3-13(16(12)21)29-14-8-23-18(27-11-24-25-17(14)27)26-6-4-19(5-7-26)10-28-9-15(19)22/h1-3,8,11,15H,4-7,9-10,22H2/t15-/m1/s1.
What are the key properties of (4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
(4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 451.38 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 139427459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).