2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,2-dimethylpropane;ethane;pyridine

C24H45N3S — CID 158441666

IUPAC2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,2-dimethylpropane;ethane;pyridine
SMILESCC.CC.CC(C)(C)C.CC(C)(C)c1nc2c(s1)CNCC2.c1ccncc1
InChIInChI=1S/C10H16N2S.C5H5N.C5H12.2C2H6/c1-10(2,3)9-12-7-4-5-11-6-8(7)13-9;1-2-4-6-5-3-1;1-5(2,3)4;2*1-2/h11H,4-6H2,1-3H3;1-5H;1-4H3;2*1-2H3
InChIKeyHCWUYUSYXWVRMA-UHFFFAOYSA-N
MW407.71 g/mol
LogP7.27
Rot. Bonds

About 2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,2-dimethylpropane;ethane;pyridine

2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,2-dimethylpropane;ethane;pyridine (PubChem CID 158441666) has the molecular formula C24H45N3S and a molecular weight of 407.71 g/mol. Its IUPAC name is 2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,2-dimethylpropane;ethane;pyridine.

Molecular Properties

Compound Name2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,2-dimethylpropane;ethane;pyridine
PubChem CID158441666
Molecular FormulaC24H45N3S
Molecular Weight407.71 g/mol
Exact Mass407.33
IUPAC Name2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,2-dimethylpropane;ethane;pyridine
SMILESCC.CC.CC(C)(C)C.CC(C)(C)c1nc2c(s1)CNCC2.c1ccncc1
InChIInChI=1S/C10H16N2S.C5H5N.C5H12.2C2H6/c1-10(2,3)9-12-7-4-5-11-6-8(7)13-9;1-2-4-6-5-3-1;1-5(2,3)4;2*1-2/h11H,4-6H2,1-3H3;1-5H;1-4H3;2*1-2H3
InChIKeyHCWUYUSYXWVRMA-UHFFFAOYSA-N
XLogP7.27
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.71
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,2-dimethylpropane;ethane;pyridine?
The IUPAC name of 2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,2-dimethylpropane;ethane;pyridine (CID 158441666) is 2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,2-dimethylpropane;ethane;pyridine.
What is the SMILES notation for 2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,2-dimethylpropane;ethane;pyridine?
The canonical SMILES for 2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,2-dimethylpropane;ethane;pyridine is CC.CC.CC(C)(C)C.CC(C)(C)c1nc2c(s1)CNCC2.c1ccncc1.
What is the InChIKey of 2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,2-dimethylpropane;ethane;pyridine?
The InChIKey is HCWUYUSYXWVRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2S.C5H5N.C5H12.2C2H6/c1-10(2,3)9-12-7-4-5-11-6-8(7)13-9;1-2-4-6-5-3-1;1-5(2,3)4;2*1-2/h11H,4-6H2,1-3H3;1-5H;1-4H3;2*1-2H3.
What are the key properties of 2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,2-dimethylpropane;ethane;pyridine?
2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,2-dimethylpropane;ethane;pyridine has a molecular weight of 407.71 g/mol, XLogP of 7.27, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,2-dimethylpropane;ethane;pyridine is sourced from PubChem (CID 158441666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).