3-(4-tert-butyl-1,3-thiazol-2-yl)-N-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-3-amine

C17H29N3S — CID 61331445

IUPAC3-(4-tert-butyl-1,3-thiazol-2-yl)-N-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCCNC1(c2nc(C(C)(C)C)cs2)CC2CCC(C1)N2C
InChIInChI=1S/C17H29N3S/c1-6-18-17(9-12-7-8-13(10-17)20(12)5)15-19-14(11-21-15)16(2,3)4/h11-13,18H,6-10H2,1-5H3
InChIKeyXMTUSJITCNOIHZ-UHFFFAOYSA-N
MW307.51 g/mol
LogP3.50
Rot. Bonds3

About 3-(4-tert-butyl-1,3-thiazol-2-yl)-N-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-3-amine

3-(4-tert-butyl-1,3-thiazol-2-yl)-N-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 61331445) has the molecular formula C17H29N3S and a molecular weight of 307.51 g/mol. Its IUPAC name is 3-(4-tert-butyl-1,3-thiazol-2-yl)-N-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound Name3-(4-tert-butyl-1,3-thiazol-2-yl)-N-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID61331445
Molecular FormulaC17H29N3S
Molecular Weight307.51 g/mol
Exact Mass307.21
IUPAC Name3-(4-tert-butyl-1,3-thiazol-2-yl)-N-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCCNC1(c2nc(C(C)(C)C)cs2)CC2CCC(C1)N2C
InChIInChI=1S/C17H29N3S/c1-6-18-17(9-12-7-8-13(10-17)20(12)5)15-19-14(11-21-15)16(2,3)4/h11-13,18H,6-10H2,1-5H3
InChIKeyXMTUSJITCNOIHZ-UHFFFAOYSA-N
XLogP3.50
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.51
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butyl-1,3-thiazol-2-yl)-N-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of 3-(4-tert-butyl-1,3-thiazol-2-yl)-N-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-3-amine (CID 61331445) is 3-(4-tert-butyl-1,3-thiazol-2-yl)-N-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for 3-(4-tert-butyl-1,3-thiazol-2-yl)-N-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for 3-(4-tert-butyl-1,3-thiazol-2-yl)-N-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-3-amine is CCNC1(c2nc(C(C)(C)C)cs2)CC2CCC(C1)N2C.
What is the InChIKey of 3-(4-tert-butyl-1,3-thiazol-2-yl)-N-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is XMTUSJITCNOIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3S/c1-6-18-17(9-12-7-8-13(10-17)20(12)5)15-19-14(11-21-15)16(2,3)4/h11-13,18H,6-10H2,1-5H3.
What are the key properties of 3-(4-tert-butyl-1,3-thiazol-2-yl)-N-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-3-amine?
3-(4-tert-butyl-1,3-thiazol-2-yl)-N-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 307.51 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butyl-1,3-thiazol-2-yl)-N-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 61331445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).