1-[3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one

C23H32N4O2S — CID 166409569

IUPAC1-[3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one
SMILESC#CCCC1(CCC(=O)N2C3CCC2CC(O)(Cc2nc(C(C)(C)C)cs2)C3)N=N1
InChIInChI=1S/C23H32N4O2S/c1-5-6-10-23(25-26-23)11-9-20(28)27-16-7-8-17(27)13-22(29,12-16)14-19-24-18(15-30-19)21(2,3)4/h1,15-17,29H,6-14H2,2-4H3
InChIKeyXVADQSPAMRQJNQ-UHFFFAOYSA-N
MW428.60 g/mol
LogP4.22
Rot. Bonds7

About 1-[3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one

1-[3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one (PubChem CID 166409569) has the molecular formula C23H32N4O2S and a molecular weight of 428.60 g/mol. Its IUPAC name is 1-[3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one
PubChem CID166409569
Molecular FormulaC23H32N4O2S
Molecular Weight428.60 g/mol
Exact Mass428.22
IUPAC Name1-[3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one
SMILESC#CCCC1(CCC(=O)N2C3CCC2CC(O)(Cc2nc(C(C)(C)C)cs2)C3)N=N1
InChIInChI=1S/C23H32N4O2S/c1-5-6-10-23(25-26-23)11-9-20(28)27-16-7-8-17(27)13-22(29,12-16)14-19-24-18(15-30-19)21(2,3)4/h1,15-17,29H,6-14H2,2-4H3
InChIKeyXVADQSPAMRQJNQ-UHFFFAOYSA-N
XLogP4.22
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one?
The IUPAC name of 1-[3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one (CID 166409569) is 1-[3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one.
What is the SMILES notation for 1-[3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one?
The canonical SMILES for 1-[3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one is C#CCCC1(CCC(=O)N2C3CCC2CC(O)(Cc2nc(C(C)(C)C)cs2)C3)N=N1.
What is the InChIKey of 1-[3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one?
The InChIKey is XVADQSPAMRQJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2S/c1-5-6-10-23(25-26-23)11-9-20(28)27-16-7-8-17(27)13-22(29,12-16)14-19-24-18(15-30-19)21(2,3)4/h1,15-17,29H,6-14H2,2-4H3.
What are the key properties of 1-[3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one?
1-[3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one has a molecular weight of 428.60 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one is sourced from PubChem (CID 166409569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).