1,3-benzoxazole;2-tert-butyl-1,3-benzoxazole;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;pentakis(2,2-dimethylpropane);ethane;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

C105H188N14O2S4 — CID 158457817

IUPAC1,3-benzoxazole;2-tert-butyl-1,3-benzoxazole;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;pentakis(2,2-dimethylpropane);ethane;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
SMILESCC.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)c1nc2c(s1)CCNC2.CC(C)(C)c1nc2c(s1)CNCC2.CC(C)(C)c1nc2ccccc2o1.c1ccc2c(c1)CNC2.c1ccc2ocnc2c1.c1ccn2ncnc2c1.c1nc2c(s1)CCNC2.c1nc2c(s1)CNCC2
InChIInChI=1S/C11H13NO.2C10H16N2S.C8H9N.C7H5NO.C6H5N3.2C6H8N2S.5C5H12.8C2H6/c1-11(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;1-2-4-8-6-9-5-7(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;5*1-5(2,3)4;8*1-2/h4-7H,1-3H3;2*11H,4-6H2,1-3H3;1-4,9H,5-6H2;2*1-5H;2*4,7H,1-3H2;5*1-4H3;8*1-2H3
InChIKeyHEUFPBXVXFYBJP-UHFFFAOYSA-N
MW1807.02 g/mol
LogP31.19
Rot. Bonds

About 1,3-benzoxazole;2-tert-butyl-1,3-benzoxazole;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;pentakis(2,2-dimethylpropane);ethane;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

1,3-benzoxazole;2-tert-butyl-1,3-benzoxazole;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;pentakis(2,2-dimethylpropane);ethane;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 158457817) has the molecular formula C105H188N14O2S4 and a molecular weight of 1807.02 g/mol. Its IUPAC name is 1,3-benzoxazole;2-tert-butyl-1,3-benzoxazole;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;pentakis(2,2-dimethylpropane);ethane;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 Name1,3-benzoxazole;2-tert-butyl-1,3-benzoxazole;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;pentakis(2,2-dimethylpropane);ethane;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 CID158457817
Molecular FormulaC105H188N14O2S4
Molecular Weight1807.02 g/mol
Exact Mass1805.39
IUPAC Name1,3-benzoxazole;2-tert-butyl-1,3-benzoxazole;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;pentakis(2,2-dimethylpropane);ethane;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
SMILESCC.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)c1nc2c(s1)CCNC2.CC(C)(C)c1nc2c(s1)CNCC2.CC(C)(C)c1nc2ccccc2o1.c1ccc2c(c1)CNC2.c1ccc2ocnc2c1.c1ccn2ncnc2c1.c1nc2c(s1)CCNC2.c1nc2c(s1)CNCC2
InChIInChI=1S/C11H13NO.2C10H16N2S.C8H9N.C7H5NO.C6H5N3.2C6H8N2S.5C5H12.8C2H6/c1-11(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;1-2-4-8-6-9-5-7(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;5*1-5(2,3)4;8*1-2/h4-7H,1-3H3;2*11H,4-6H2,1-3H3;1-4,9H,5-6H2;2*1-5H;2*4,7H,1-3H2;5*1-4H3;8*1-2H3
InChIKeyHEUFPBXVXFYBJP-UHFFFAOYSA-N
XLogP31.19
TPSA193.96 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds
Heavy Atoms125
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001807.02
LogP ≤ 531.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Analyze 1,3-benzoxazole;2-tert-butyl-1,3-benzoxazole;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;pentakis(2,2-dimethylpropane);ethane;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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazole;2-tert-butyl-1,3-benzoxazole;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;pentakis(2,2-dimethylpropane);ethane;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 1,3-benzoxazole;2-tert-butyl-1,3-benzoxazole;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;pentakis(2,2-dimethylpropane);ethane;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 158457817) is 1,3-benzoxazole;2-tert-butyl-1,3-benzoxazole;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;pentakis(2,2-dimethylpropane);ethane;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 1,3-benzoxazole;2-tert-butyl-1,3-benzoxazole;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;pentakis(2,2-dimethylpropane);ethane;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 1,3-benzoxazole;2-tert-butyl-1,3-benzoxazole;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;pentakis(2,2-dimethylpropane);ethane;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 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)c1nc2c(s1)CCNC2.CC(C)(C)c1nc2c(s1)CNCC2.CC(C)(C)c1nc2ccccc2o1.c1ccc2c(c1)CNC2.c1ccc2ocnc2c1.c1ccn2ncnc2c1.c1nc2c(s1)CCNC2.c1nc2c(s1)CNCC2.
What is the InChIKey of 1,3-benzoxazole;2-tert-butyl-1,3-benzoxazole;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;pentakis(2,2-dimethylpropane);ethane;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 HEUFPBXVXFYBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO.2C10H16N2S.C8H9N.C7H5NO.C6H5N3.2C6H8N2S.5C5H12.8C2H6/c1-11(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;1-2-4-8-6-9-5-7(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;5*1-5(2,3)4;8*1-2/h4-7H,1-3H3;2*11H,4-6H2,1-3H3;1-4,9H,5-6H2;2*1-5H;2*4,7H,1-3H2;5*1-4H3;8*1-2H3.
What are the key properties of 1,3-benzoxazole;2-tert-butyl-1,3-benzoxazole;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;pentakis(2,2-dimethylpropane);ethane;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?
1,3-benzoxazole;2-tert-butyl-1,3-benzoxazole;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;pentakis(2,2-dimethylpropane);ethane;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 1807.02 g/mol, XLogP of 31.19, 0 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazole;2-tert-butyl-1,3-benzoxazole;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;pentakis(2,2-dimethylpropane);ethane;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 158457817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).