(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

C22H25Cl2N5OS — CID 158134535

IUPAC(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
SMILESCN[C@@H]1[C@H](C)OCC12CCN(c1ncc(Sc3cccc(Cl)c3Cl)c3nccn13)CC2
InChIInChI=1S/C22H25Cl2N5OS/c1-14-19(25-2)22(13-30-14)6-9-28(10-7-22)21-27-12-17(20-26-8-11-29(20)21)31-16-5-3-4-15(23)18(16)24/h3-5,8,11-12,14,19,25H,6-7,9-10,13H2,1-2H3/t14-,19+/m0/s1
InChIKeyDBWJYIAPYWAVAC-IFXJQAMLSA-N
MW478.45 g/mol
LogP4.78
Rot. Bonds4

About (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

(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 (PubChem CID 158134535) has the molecular formula C22H25Cl2N5OS and a molecular weight of 478.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158134535
Molecular FormulaC22H25Cl2N5OS
Molecular Weight478.45 g/mol
Exact Mass477.12
IUPAC Name(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
SMILESCN[C@@H]1[C@H](C)OCC12CCN(c1ncc(Sc3cccc(Cl)c3Cl)c3nccn13)CC2
InChIInChI=1S/C22H25Cl2N5OS/c1-14-19(25-2)22(13-30-14)6-9-28(10-7-22)21-27-12-17(20-26-8-11-29(20)21)31-16-5-3-4-15(23)18(16)24/h3-5,8,11-12,14,19,25H,6-7,9-10,13H2,1-2H3/t14-,19+/m0/s1
InChIKeyDBWJYIAPYWAVAC-IFXJQAMLSA-N
XLogP4.78
TPSA54.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.45
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

1-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-N-methylazepan-4-amine
CID 158134532
[1-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-4-methylpiperidin-4-yl]carbamic acid
CID 155408714
(1S)-1'-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
CID 146466979
8-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-a]pyrazin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 164743732
N-[(4R)-8-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
CID 155408810
(3S,4S)-8-[8-(2,3-dichlorophenoxy)imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 146467089
(3S,4S)-8-[8-(7-chloroquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 146466982
tert-butyl N-[(3S,4S)-3-methyl-8-(8-thieno[2,3-b]pyridin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
CID 146535983
(3S)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane
CID 139427196
8-[8-(2-chlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decane
CID 139427572
(4R)-8-[8-(2,6-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
CID 139427633
N-[3-[5-(8-azaspiro[4.5]decan-8-yl)imidazo[1,2-c]pyrimidin-8-yl]sulfanyl-2-chlorophenyl]formamide
CID 155420753

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN[C@@H]1[C@H](C)OCC12CCN(c1ncc(Sc3cccc(Cl)c3Cl)c3nccn13)CC2.
What is the InChIKey of (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?
The InChIKey is DBWJYIAPYWAVAC-IFXJQAMLSA-N. The full InChI is InChI=1S/C22H25Cl2N5OS/c1-14-19(25-2)22(13-30-14)6-9-28(10-7-22)21-27-12-17(20-26-8-11-29(20)21)31-16-5-3-4-15(23)18(16)24/h3-5,8,11-12,14,19,25H,6-7,9-10,13H2,1-2H3/t14-,19+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 478.45 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158134535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).