N-[(1R,9R,10R,15R)-17-[2-(2-methoxyethoxy)ethyl]-15-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,3-thiazol-2-amine

C25H35N3O2S — CID 145187001

IUPACN-[(1R,9R,10R,15R)-17-[2-(2-methoxyethoxy)ethyl]-15-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,3-thiazol-2-amine
SMILESCOCCOCCN1C[C@H](C)[C@]23CCCC[C@H]2[C@H]1Cc1ccc(Nc2nccs2)cc13
InChIInChI=1S/C25H35N3O2S/c1-18-17-28(10-11-30-13-12-29-2)23-15-19-6-7-20(27-24-26-9-14-31-24)16-22(19)25(18)8-4-3-5-21(23)25/h6-7,9,14,16,18,21,23H,3-5,8,10-13,15,17H2,1-2H3,(H,26,27)/t18-,21-,23+,25+/m0/s1
InChIKeyOWSVWJAOJUYBSI-FJSLEZNWSA-N
MW441.64 g/mol
LogP4.85
Rot. Bonds8

About N-[(1R,9R,10R,15R)-17-[2-(2-methoxyethoxy)ethyl]-15-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,15R)-17-[2-(2-methoxyethoxy)ethyl]-15-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 145187001) has the molecular formula C25H35N3O2S and a molecular weight of 441.64 g/mol. Its IUPAC name is N-[(1R,9R,10R,15R)-17-[2-(2-methoxyethoxy)ethyl]-15-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,15R)-17-[2-(2-methoxyethoxy)ethyl]-15-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,3-thiazol-2-amine
PubChem CID145187001
Molecular FormulaC25H35N3O2S
Molecular Weight441.64 g/mol
Exact Mass441.24
IUPAC NameN-[(1R,9R,10R,15R)-17-[2-(2-methoxyethoxy)ethyl]-15-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,3-thiazol-2-amine
SMILESCOCCOCCN1C[C@H](C)[C@]23CCCC[C@H]2[C@H]1Cc1ccc(Nc2nccs2)cc13
InChIInChI=1S/C25H35N3O2S/c1-18-17-28(10-11-30-13-12-29-2)23-15-19-6-7-20(27-24-26-9-14-31-24)16-22(19)25(18)8-4-3-5-21(23)25/h6-7,9,14,16,18,21,23H,3-5,8,10-13,15,17H2,1-2H3,(H,26,27)/t18-,21-,23+,25+/m0/s1
InChIKeyOWSVWJAOJUYBSI-FJSLEZNWSA-N
XLogP4.85
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.64
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(1R,9R,10R,15R)-17-[2-(2-methoxyethoxy)ethyl]-15-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

US10766864, Example 46
CID 122690062
US10766864, Example 105
CID 122695582
N-methyl-2-[5-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine
CID 164565241
N-[(1S,9R,10R)-17-[2-(2-methoxyethoxy)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,3-thiazol-2-amine
CID 178292253
N-[(1S,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 178293664

Frequently Asked Questions

What is the IUPAC name of N-[(1R,9R,10R,15R)-17-[2-(2-methoxyethoxy)ethyl]-15-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,15R)-17-[2-(2-methoxyethoxy)ethyl]-15-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,3-thiazol-2-amine (CID 145187001) is N-[(1R,9R,10R,15R)-17-[2-(2-methoxyethoxy)ethyl]-15-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,15R)-17-[2-(2-methoxyethoxy)ethyl]-15-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,15R)-17-[2-(2-methoxyethoxy)ethyl]-15-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,3-thiazol-2-amine is COCCOCCN1C[C@H](C)[C@]23CCCC[C@H]2[C@H]1Cc1ccc(Nc2nccs2)cc13.
What is the InChIKey of N-[(1R,9R,10R,15R)-17-[2-(2-methoxyethoxy)ethyl]-15-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 OWSVWJAOJUYBSI-FJSLEZNWSA-N. The full InChI is InChI=1S/C25H35N3O2S/c1-18-17-28(10-11-30-13-12-29-2)23-15-19-6-7-20(27-24-26-9-14-31-24)16-22(19)25(18)8-4-3-5-21(23)25/h6-7,9,14,16,18,21,23H,3-5,8,10-13,15,17H2,1-2H3,(H,26,27)/t18-,21-,23+,25+/m0/s1.
What are the key properties of N-[(1R,9R,10R,15R)-17-[2-(2-methoxyethoxy)ethyl]-15-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,15R)-17-[2-(2-methoxyethoxy)ethyl]-15-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 441.64 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,9R,10R,15R)-17-[2-(2-methoxyethoxy)ethyl]-15-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 145187001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).