3-[(1S,9S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,2-thiazole

C20H24N2S — CID 122501833

IUPAC3-[(1S,9S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,2-thiazole
SMILESCN1CC[C@@]23CCCCC2[C@@H]1Cc1ccc(-c2ccsn2)cc13
InChIInChI=1S/C20H24N2S/c1-22-10-9-20-8-3-2-4-16(20)19(22)13-14-5-6-15(12-17(14)20)18-7-11-23-21-18/h5-7,11-12,16,19H,2-4,8-10,13H2,1H3/t16?,19-,20-/m0/s1
InChIKeyOBDWFCSWEMOCRB-RFFXKOPCSA-N
MW324.49 g/mol
LogP4.50
Rot. Bonds1

About 3-[(1S,9S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,2-thiazole

3-[(1S,9S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,2-thiazole (PubChem CID 122501833) has the molecular formula C20H24N2S and a molecular weight of 324.49 g/mol. Its IUPAC name is 3-[(1S,9S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,2-thiazole.

Molecular Properties

Compound Name3-[(1S,9S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,2-thiazole
PubChem CID122501833
Molecular FormulaC20H24N2S
Molecular Weight324.49 g/mol
Exact Mass324.17
IUPAC Name3-[(1S,9S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,2-thiazole
SMILESCN1CC[C@@]23CCCCC2[C@@H]1Cc1ccc(-c2ccsn2)cc13
InChIInChI=1S/C20H24N2S/c1-22-10-9-20-8-3-2-4-16(20)19(22)13-14-5-6-15(12-17(14)20)18-7-11-23-21-18/h5-7,11-12,16,19H,2-4,8-10,13H2,1H3/t16?,19-,20-/m0/s1
InChIKeyOBDWFCSWEMOCRB-RFFXKOPCSA-N
XLogP4.50
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[(1S,9S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,2-thiazole with MolForge

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Related Compounds

4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 3079
(1R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
CID 23315065
4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 3008
(1S,9S,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 5390113
(1R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrobromide
CID 44537559
(1R,9R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrochloride
CID 163369553
(1R,9R,10S)-4-(deuteriomethyl)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 87317360
trimethyl-[[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]silane
CID 57362227
[(1S,9S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]methanol
CID 68916875
(1R,9R,10R)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;phosphoric acid
CID 68667066
1-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]ethanol;hydrochloride
CID 22822661
(1S,9R,10S)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;phosphoric acid
CID 5492722

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,9S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,2-thiazole?
The IUPAC name of 3-[(1S,9S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,2-thiazole (CID 122501833) is 3-[(1S,9S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,2-thiazole.
What is the SMILES notation for 3-[(1S,9S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,2-thiazole?
The canonical SMILES for 3-[(1S,9S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,2-thiazole is CN1CC[C@@]23CCCCC2[C@@H]1Cc1ccc(-c2ccsn2)cc13.
What is the InChIKey of 3-[(1S,9S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,2-thiazole?
The InChIKey is OBDWFCSWEMOCRB-RFFXKOPCSA-N. The full InChI is InChI=1S/C20H24N2S/c1-22-10-9-20-8-3-2-4-16(20)19(22)13-14-5-6-15(12-17(14)20)18-7-11-23-21-18/h5-7,11-12,16,19H,2-4,8-10,13H2,1H3/t16?,19-,20-/m0/s1.
What are the key properties of 3-[(1S,9S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,2-thiazole?
3-[(1S,9S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,2-thiazole has a molecular weight of 324.49 g/mol, XLogP of 4.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,9S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,2-thiazole is sourced from PubChem (CID 122501833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).