9a-morpholin-4-yl-3-(2,4,6-trimethylphenyl)-3a,4,5,7,8,9-hexahydrothiocino[4,5-d][1,2]oxazole

C21H30N2O2S — CID 13346873

IUPAC9a-morpholin-4-yl-3-(2,4,6-trimethylphenyl)-3a,4,5,7,8,9-hexahydrothiocino[4,5-d][1,2]oxazole
SMILESCc1cc(C)c(C2=NOC3(N4CCOCC4)CCCSCCC23)c(C)c1
InChIInChI=1S/C21H30N2O2S/c1-15-13-16(2)19(17(3)14-15)20-18-5-12-26-11-4-6-21(18,25-22-20)23-7-9-24-10-8-23/h13-14,18H,4-12H2,1-3H3
InChIKeyZMPRDNKOLROKHY-UHFFFAOYSA-N
MW374.55 g/mol
LogP3.91
Rot. Bonds2

About 9a-morpholin-4-yl-3-(2,4,6-trimethylphenyl)-3a,4,5,7,8,9-hexahydrothiocino[4,5-d][1,2]oxazole

9a-morpholin-4-yl-3-(2,4,6-trimethylphenyl)-3a,4,5,7,8,9-hexahydrothiocino[4,5-d][1,2]oxazole (PubChem CID 13346873) has the molecular formula C21H30N2O2S and a molecular weight of 374.55 g/mol. Its IUPAC name is 9a-morpholin-4-yl-3-(2,4,6-trimethylphenyl)-3a,4,5,7,8,9-hexahydrothiocino[4,5-d][1,2]oxazole.

Molecular Properties

Compound Name9a-morpholin-4-yl-3-(2,4,6-trimethylphenyl)-3a,4,5,7,8,9-hexahydrothiocino[4,5-d][1,2]oxazole
PubChem CID13346873
Molecular FormulaC21H30N2O2S
Molecular Weight374.55 g/mol
Exact Mass374.20
IUPAC Name9a-morpholin-4-yl-3-(2,4,6-trimethylphenyl)-3a,4,5,7,8,9-hexahydrothiocino[4,5-d][1,2]oxazole
SMILESCc1cc(C)c(C2=NOC3(N4CCOCC4)CCCSCCC23)c(C)c1
InChIInChI=1S/C21H30N2O2S/c1-15-13-16(2)19(17(3)14-15)20-18-5-12-26-11-4-6-21(18,25-22-20)23-7-9-24-10-8-23/h13-14,18H,4-12H2,1-3H3
InChIKeyZMPRDNKOLROKHY-UHFFFAOYSA-N
XLogP3.91
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3aR,8aS)-8a-morpholin-4-yl-3a,4,5,6,7,8-hexahydrocyclohepta[d][1,2]oxazole-3-carboxylate
CID 97300441
4-[1-(4-chlorophenyl)-3a,4,5,7,8,9-hexahydrothiocino[4,5-d]triazol-9a-yl]morpholine
CID 13346866
(2S)-N-morpholin-4-yl-1-[5-(2,4,6-trimethylphenyl)-1,2-oxazole-3-carbonyl]piperidine-2-carboxamide
CID 93143754
1,3-dimethyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene
CID 14642129
4-[1-(2,4,6-trimethylphenyl)sulfinylpiperidin-4-yl]morpholine
CID 146666638
(1R,2R,6R,7R)-5-(2,4,6-trimethylphenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
CID 98114076
4-(2,5,7-trimethyl-1,2,3,4-tetrahydroquinolin-4-yl)morpholine
CID 82275995
4-[1-(4-methylphenyl)cyclohexyl]morpholine;hydrochloride
CID 51350060
7-chloro-N-(4-methylphenyl)-4a-morpholin-4-yl-1,2,3,4,9,9a-hexahydroxanthen-9-amine
CID 11486756
10-(2,4,6-trimethylphenyl)-8-oxa-9-azatrispiro[2.0.24.0.47.03]undec-9-ene
CID 10659489
(R)-oxan-4-yl-(2,4,6-trimethylphenyl)methanamine;hydrochloride
CID 171248247
(1R,5R,6S,7R)-6,7-dimethyl-4-(2,4,6-trimethylphenyl)-2-oxa-3-azabicyclo[3.2.0]hept-3-ene
CID 10514398

Frequently Asked Questions

What is the IUPAC name of 9a-morpholin-4-yl-3-(2,4,6-trimethylphenyl)-3a,4,5,7,8,9-hexahydrothiocino[4,5-d][1,2]oxazole?
The IUPAC name of 9a-morpholin-4-yl-3-(2,4,6-trimethylphenyl)-3a,4,5,7,8,9-hexahydrothiocino[4,5-d][1,2]oxazole (CID 13346873) is 9a-morpholin-4-yl-3-(2,4,6-trimethylphenyl)-3a,4,5,7,8,9-hexahydrothiocino[4,5-d][1,2]oxazole.
What is the SMILES notation for 9a-morpholin-4-yl-3-(2,4,6-trimethylphenyl)-3a,4,5,7,8,9-hexahydrothiocino[4,5-d][1,2]oxazole?
The canonical SMILES for 9a-morpholin-4-yl-3-(2,4,6-trimethylphenyl)-3a,4,5,7,8,9-hexahydrothiocino[4,5-d][1,2]oxazole is Cc1cc(C)c(C2=NOC3(N4CCOCC4)CCCSCCC23)c(C)c1.
What is the InChIKey of 9a-morpholin-4-yl-3-(2,4,6-trimethylphenyl)-3a,4,5,7,8,9-hexahydrothiocino[4,5-d][1,2]oxazole?
The InChIKey is ZMPRDNKOLROKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2S/c1-15-13-16(2)19(17(3)14-15)20-18-5-12-26-11-4-6-21(18,25-22-20)23-7-9-24-10-8-23/h13-14,18H,4-12H2,1-3H3.
What are the key properties of 9a-morpholin-4-yl-3-(2,4,6-trimethylphenyl)-3a,4,5,7,8,9-hexahydrothiocino[4,5-d][1,2]oxazole?
9a-morpholin-4-yl-3-(2,4,6-trimethylphenyl)-3a,4,5,7,8,9-hexahydrothiocino[4,5-d][1,2]oxazole has a molecular weight of 374.55 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9a-morpholin-4-yl-3-(2,4,6-trimethylphenyl)-3a,4,5,7,8,9-hexahydrothiocino[4,5-d][1,2]oxazole is sourced from PubChem (CID 13346873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).