2-tert-butyl-1,3-benzoxazole;8-tert-butyl-1,7-naphthyridine;2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;ethane

C39H61N5OS — CID 157239959

IUPAC2-tert-butyl-1,3-benzoxazole;8-tert-butyl-1,7-naphthyridine;2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;ethane
SMILESCC.CC.CC.CC(C)(C)c1nc2c(s1)CCNC2.CC(C)(C)c1nc2ccccc2o1.CC(C)(C)c1nccc2cccnc12
InChIInChI=1S/C12H14N2.C11H13NO.C10H16N2S.3C2H6/c1-12(2,3)11-10-9(6-8-14-11)5-4-7-13-10;1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-10(2,3)9-12-7-6-11-5-4-8(7)13-9;3*1-2/h4-8H,1-3H3;4-7H,1-3H3;11H,4-6H2,1-3H3;3*1-2H3
InChIKeyAVCAXNXVPXMELS-UHFFFAOYSA-N
MW648.02 g/mol
LogP11.22
Rot. Bonds

About 2-tert-butyl-1,3-benzoxazole;8-tert-butyl-1,7-naphthyridine;2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;ethane

2-tert-butyl-1,3-benzoxazole;8-tert-butyl-1,7-naphthyridine;2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;ethane (PubChem CID 157239959) has the molecular formula C39H61N5OS and a molecular weight of 648.02 g/mol. Its IUPAC name is 2-tert-butyl-1,3-benzoxazole;8-tert-butyl-1,7-naphthyridine;2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;ethane.

Molecular Properties

Compound Name2-tert-butyl-1,3-benzoxazole;8-tert-butyl-1,7-naphthyridine;2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;ethane
PubChem CID157239959
Molecular FormulaC39H61N5OS
Molecular Weight648.02 g/mol
Exact Mass647.46
IUPAC Name2-tert-butyl-1,3-benzoxazole;8-tert-butyl-1,7-naphthyridine;2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;ethane
SMILESCC.CC.CC.CC(C)(C)c1nc2c(s1)CCNC2.CC(C)(C)c1nc2ccccc2o1.CC(C)(C)c1nccc2cccnc12
InChIInChI=1S/C12H14N2.C11H13NO.C10H16N2S.3C2H6/c1-12(2,3)11-10-9(6-8-14-11)5-4-7-13-10;1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-10(2,3)9-12-7-6-11-5-4-8(7)13-9;3*1-2/h4-8H,1-3H3;4-7H,1-3H3;11H,4-6H2,1-3H3;3*1-2H3
InChIKeyAVCAXNXVPXMELS-UHFFFAOYSA-N
XLogP11.22
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.02
LogP ≤ 511.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-tert-butyl-1,3-benzoxazole;8-tert-butyl-1,7-naphthyridine;2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;ethane with MolForge

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Related Compounds

2-[2-(1,3-benzoxazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide;trihydrochloride
CID 155566226
6-fluoro-N-[2-[6-(piperazin-1-ylmethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-1,3-benzoxazole-2-carboxamide
CID 57664504
2-[2-(1,3-benzoxazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
CID 129052829
2-[4-(1,3-benzoxazol-2-yl)butyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
CID 161216984
N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-1-[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-4-yl]phenyl]piperidine-2-carboxamide
CID 10211802
9-(Benzoxazol-2-ylthio)-n-(4-methyl-2-methylthio-3-pyridyl)nonanamide
CID 22592126
2-[5-[5-[6-(1,3-Benzoxazol-2-yl)-2-pyridinyl]-3,4-diphenylthiophen-2-yl]-2-pyridinyl]-1,3-benzoxazole
CID 23432459
2-[5-[5-[6-(1,3-Benzoxazol-2-yl)-3-pyridinyl]-3,4-diphenylthiophen-2-yl]-2-pyridinyl]-1,3-benzoxazole
CID 23432476
2-(1-benzofuran-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 25096257
N-[2-[6-(morpholin-4-ylmethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-1,3-benzoxazole-2-carboxamide
CID 25144589
N-(2-(6-((4-(2-methoxyethyl)piperazin-1-yl)methyl)thiazolo[5,4-b]pyridin-2-yl)phenyl)-5-methyl-2-phenyloxazole-4-carboxamide
CID 46244963
5-methyl-N-(2-(6-(morpholinomethyl)thiazolo[5,4-b]pyridin-2-yl)phenyl)-2-phenyloxazole-4-carboxamide
CID 46245209

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,3-benzoxazole;8-tert-butyl-1,7-naphthyridine;2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;ethane?
The IUPAC name of 2-tert-butyl-1,3-benzoxazole;8-tert-butyl-1,7-naphthyridine;2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;ethane (CID 157239959) is 2-tert-butyl-1,3-benzoxazole;8-tert-butyl-1,7-naphthyridine;2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;ethane.
What is the SMILES notation for 2-tert-butyl-1,3-benzoxazole;8-tert-butyl-1,7-naphthyridine;2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;ethane?
The canonical SMILES for 2-tert-butyl-1,3-benzoxazole;8-tert-butyl-1,7-naphthyridine;2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;ethane is CC.CC.CC.CC(C)(C)c1nc2c(s1)CCNC2.CC(C)(C)c1nc2ccccc2o1.CC(C)(C)c1nccc2cccnc12.
What is the InChIKey of 2-tert-butyl-1,3-benzoxazole;8-tert-butyl-1,7-naphthyridine;2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;ethane?
The InChIKey is AVCAXNXVPXMELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2.C11H13NO.C10H16N2S.3C2H6/c1-12(2,3)11-10-9(6-8-14-11)5-4-7-13-10;1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-10(2,3)9-12-7-6-11-5-4-8(7)13-9;3*1-2/h4-8H,1-3H3;4-7H,1-3H3;11H,4-6H2,1-3H3;3*1-2H3.
What are the key properties of 2-tert-butyl-1,3-benzoxazole;8-tert-butyl-1,7-naphthyridine;2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;ethane?
2-tert-butyl-1,3-benzoxazole;8-tert-butyl-1,7-naphthyridine;2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;ethane has a molecular weight of 648.02 g/mol, XLogP of 11.22, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,3-benzoxazole;8-tert-butyl-1,7-naphthyridine;2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;ethane is sourced from PubChem (CID 157239959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).