3a,7a-dihydro-1,3-benzoxazole;2-tert-butyl-3a,7a-dihydro-1,3-benzoxazole;8-tert-butyl-1,7-naphthyridine;2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,3-dihydro-1H-isoindole;octakis(2,2-dimethylpropane);ethane;1,7-naphthyridine;quinoline;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;[1,2,4]triazolo[1,5-a]pyridine

C166H290N20O2S4 — CID 157476411

About 3a,7a-dihydro-1,3-benzoxazole;2-tert-butyl-3a,7a-dihydro-1,3-benzoxazole;8-tert-butyl-1,7-naphthyridine;2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,3-dihydro-1H-isoindole;octakis(2,2-dimethylpropane);ethane;1,7-naphthyridine;quinoline;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;[1,2,4]triazolo[1,5-a]pyridine

3a,7a-dihydro-1,3-benzoxazole;2-tert-butyl-3a,7a-dihydro-1,3-benzoxazole;8-tert-butyl-1,7-naphthyridine;2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,3-dihydro-1H-isoindole;octakis(2,2-dimethylpropane);ethane;1,7-naphthyridine;quinoline;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 157476411) has the molecular formula C166H290N20O2S4 and a molecular weight of 2726.55 g/mol. Its IUPAC name is 3a,7a-dihydro-1,3-benzoxazole;2-tert-butyl-3a,7a-dihydro-1,3-benzoxazole;8-tert-butyl-1,7-naphthyridine;2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,3-dihydro-1H-isoindole;octakis(2,2-dimethylpropane);ethane;1,7-naphthyridine;quinoline;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

• Compound Name: 3a,7a-dihydro-1,3-benzoxazole;2-tert-butyl-3a,7a-dihydro-1,3-benzoxazole;8-tert-butyl-1,7-naphthyridine;2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,3-dihydro-1H-isoindole;octakis(2,2-dimethylpropane);ethane;1,7-naphthyridine;quinoline;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;[1,2,4]triazolo[1,5-a]pyridine
• PubChem CID: 157476411
• Molecular Formula: C166H290N20O2S4
• Molecular Weight: 2726.55 g/mol
• Exact Mass: 2724.21
• IUPAC Name: 3a,7a-dihydro-1,3-benzoxazole;2-tert-butyl-3a,7a-dihydro-1,3-benzoxazole;8-tert-butyl-1,7-naphthyridine;2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,3-dihydro-1H-isoindole;octakis(2,2-dimethylpropane);ethane;1,7-naphthyridine;quinoline;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;[1,2,4]triazolo[1,5-a]pyridine
• SMILES: C1=CC2N=COC2C=C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C1=NC2C=CC=CC2O1.CC(C)(C)c1nc2c(s1)CCNC2.CC(C)(C)c1nc2c(s1)CNCC2.CC(C)(C)c1nccc2cccnc12.c1ccc2c(c1)CCNC2.c1ccc2c(c1)CNC2.c1ccc2ncccc2c1.c1ccn2ncnc2c1.c1cnc2cnccc2c1.c1nc2c(s1)CCNC2.c1nc2c(s1)CNCC2
• InChI: InChI=1S/C12H14N2.C11H15NO.2C10H16N2S.C9H7N.C9H11N.C8H6N2.C8H9N.C7H7NO.C6H5N3.2C6H8N2S.8C5H12.12C2H6/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;1-10(2,3)9-12-7-4-5-11-6-8(7)13-9;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-7-3-5-9-6-8(7)10-4-1;1-2-4-8-6-9-5-7(8)3-1;1-2-4-7-6(3-1)8-5-9-7;1-2-4-9-6(3-1)7-5-8-9;1-2-7-3-5-6(1)9-4-8-5;1-2-7-3-6-5(1)8-4-9-6;8*1-5(2,3)4;12*1-2/h4-8H,1-3H3;4-9H,1-3H3;2*11H,4-6H2,1-3H3;1-7H;1-4,10H,5-7H2;1-6H;1-4,9H,5-6H2;1-7H;1-5H;2*4,7H,1-3H2;8*1-4H3;12*1-2H3
• InChIKey: BVQHZNXVZPGSIO-UHFFFAOYSA-N
• XLogP: 47.86
• TPSA: 261.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2726.55
LogP ≤ 5	47.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 3a,7a-dihydro-1,3-benzoxazole;2-tert-butyl-3a,7a-dihydro-1,3-benzoxazole;8-tert-butyl-1,7-naphthyridine;2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,3-dihydro-1H-isoindole;octakis(2,2-dimethylpropane);ethane;1,7-naphthyridine;quinoline;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;[1,2,4]triazolo[1,5-a]pyridine?

The IUPAC name of 3a,7a-dihydro-1,3-benzoxazole;2-tert-butyl-3a,7a-dihydro-1,3-benzoxazole;8-tert-butyl-1,7-naphthyridine;2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,3-dihydro-1H-isoindole;octakis(2,2-dimethylpropane);ethane;1,7-naphthyridine;quinoline;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;[1,2,4]triazolo[1,5-a]pyridine (CID 157476411) is 3a,7a-dihydro-1,3-benzoxazole;2-tert-butyl-3a,7a-dihydro-1,3-benzoxazole;8-tert-butyl-1,7-naphthyridine;2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,3-dihydro-1H-isoindole;octakis(2,2-dimethylpropane);ethane;1,7-naphthyridine;quinoline;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;[1,2,4]triazolo[1,5-a]pyridine.

What is the SMILES notation for 3a,7a-dihydro-1,3-benzoxazole;2-tert-butyl-3a,7a-dihydro-1,3-benzoxazole;8-tert-butyl-1,7-naphthyridine;2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,3-dihydro-1H-isoindole;octakis(2,2-dimethylpropane);ethane;1,7-naphthyridine;quinoline;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;[1,2,4]triazolo[1,5-a]pyridine?

The canonical SMILES for 3a,7a-dihydro-1,3-benzoxazole;2-tert-butyl-3a,7a-dihydro-1,3-benzoxazole;8-tert-butyl-1,7-naphthyridine;2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,3-dihydro-1H-isoindole;octakis(2,2-dimethylpropane);ethane;1,7-naphthyridine;quinoline;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;[1,2,4]triazolo[1,5-a]pyridine is C1=CC2N=COC2C=C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C1=NC2C=CC=CC2O1.CC(C)(C)c1nc2c(s1)CCNC2.CC(C)(C)c1nc2c(s1)CNCC2.CC(C)(C)c1nccc2cccnc12.c1ccc2c(c1)CCNC2.c1ccc2c(c1)CNC2.c1ccc2ncccc2c1.c1ccn2ncnc2c1.c1cnc2cnccc2c1.c1nc2c(s1)CCNC2.c1nc2c(s1)CNCC2.

What is the InChIKey of 3a,7a-dihydro-1,3-benzoxazole;2-tert-butyl-3a,7a-dihydro-1,3-benzoxazole;8-tert-butyl-1,7-naphthyridine;2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,3-dihydro-1H-isoindole;octakis(2,2-dimethylpropane);ethane;1,7-naphthyridine;quinoline;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;[1,2,4]triazolo[1,5-a]pyridine?

The InChIKey is BVQHZNXVZPGSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2.C11H15NO.2C10H16N2S.C9H7N.C9H11N.C8H6N2.C8H9N.C7H7NO.C6H5N3.2C6H8N2S.8C5H12.12C2H6/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;1-10(2,3)9-12-7-4-5-11-6-8(7)13-9;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-7-3-5-9-6-8(7)10-4-1;1-2-4-8-6-9-5-7(8)3-1;1-2-4-7-6(3-1)8-5-9-7;1-2-4-9-6(3-1)7-5-8-9;1-2-7-3-5-6(1)9-4-8-5;1-2-7-3-6-5(1)8-4-9-6;8*1-5(2,3)4;12*1-2/h4-8H,1-3H3;4-9H,1-3H3;2*11H,4-6H2,1-3H3;1-7H;1-4,10H,5-7H2;1-6H;1-4,9H,5-6H2;1-7H;1-5H;2*4,7H,1-3H2;8*1-4H3;12*1-2H3.

What are the key properties of 3a,7a-dihydro-1,3-benzoxazole;2-tert-butyl-3a,7a-dihydro-1,3-benzoxazole;8-tert-butyl-1,7-naphthyridine;2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,3-dihydro-1H-isoindole;octakis(2,2-dimethylpropane);ethane;1,7-naphthyridine;quinoline;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;[1,2,4]triazolo[1,5-a]pyridine?

3a,7a-dihydro-1,3-benzoxazole;2-tert-butyl-3a,7a-dihydro-1,3-benzoxazole;8-tert-butyl-1,7-naphthyridine;2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,3-dihydro-1H-isoindole;octakis(2,2-dimethylpropane);ethane;1,7-naphthyridine;quinoline;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 2726.55 g/mol, XLogP of 47.86, 0 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3a,7a-dihydro-1,3-benzoxazole;2-tert-butyl-3a,7a-dihydro-1,3-benzoxazole;8-tert-butyl-1,7-naphthyridine;2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,3-dihydro-1H-isoindole;octakis(2,2-dimethylpropane);ethane;1,7-naphthyridine;quinoline;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 157476411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).