N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,3-thiazol-2-amine

C20H25N3S — CID 122690062

IUPACN-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,3-thiazol-2-amine
SMILESCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(Nc2nccs2)cc13
InChIInChI=1S/C20H25N3S/c1-23-10-8-20-7-3-2-4-16(20)18(23)12-14-5-6-15(13-17(14)20)22-19-21-9-11-24-19/h5-6,9,11,13,16,18H,2-4,7-8,10,12H2,1H3,(H,21,22)/t16-,18+,20+/m0/s1
InChIKeyYYPXEZBQCQDIFT-ILZDJORESA-N
MW339.51 g/mol
LogP4.57
Rot. Bonds2

About N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,3-thiazol-2-amine

N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,3-thiazol-2-amine (PubChem CID 122690062) has the molecular formula C20H25N3S and a molecular weight of 339.51 g/mol. Its IUPAC name is N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,3-thiazol-2-amine
PubChem CID122690062
Molecular FormulaC20H25N3S
Molecular Weight339.51 g/mol
Exact Mass339.18
IUPAC NameN-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,3-thiazol-2-amine
SMILESCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(Nc2nccs2)cc13
InChIInChI=1S/C20H25N3S/c1-23-10-8-20-7-3-2-4-16(20)18(23)12-14-5-6-15(13-17(14)20)22-19-21-9-11-24-19/h5-6,9,11,13,16,18H,2-4,7-8,10,12H2,1H3,(H,21,22)/t16-,18+,20+/m0/s1
InChIKeyYYPXEZBQCQDIFT-ILZDJORESA-N
XLogP4.57
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,3-thiazol-2-amine with MolForge

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Related Compounds

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US10766864, Example 105
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Frequently Asked Questions

What is the IUPAC name of N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,3-thiazol-2-amine?
The IUPAC name of N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,3-thiazol-2-amine (CID 122690062) is N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,3-thiazol-2-amine?
The canonical SMILES for N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,3-thiazol-2-amine is CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(Nc2nccs2)cc13.
What is the InChIKey of N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,3-thiazol-2-amine?
The InChIKey is YYPXEZBQCQDIFT-ILZDJORESA-N. The full InChI is InChI=1S/C20H25N3S/c1-23-10-8-20-7-3-2-4-16(20)18(23)12-14-5-6-15(13-17(14)20)22-19-21-9-11-24-19/h5-6,9,11,13,16,18H,2-4,7-8,10,12H2,1H3,(H,21,22)/t16-,18+,20+/m0/s1.
What are the key properties of N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,3-thiazol-2-amine?
N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,3-thiazol-2-amine has a molecular weight of 339.51 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 122690062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).