4-tert-butyl-2-methyl-6,7,9,10-tetrahydro-[1,3]thiazolo[5,4-g][3]benzazepine-8-carboxylic acid

C17H22N2O2S — CID 67357664

IUPAC4-tert-butyl-2-methyl-6,7,9,10-tetrahydro-[1,3]thiazolo[5,4-g][3]benzazepine-8-carboxylic acid
SMILESCc1nc2c(C(C)(C)C)cc3c(c2s1)CCN(C(=O)O)CC3
InChIInChI=1S/C17H22N2O2S/c1-10-18-14-13(17(2,3)4)9-11-5-7-19(16(20)21)8-6-12(11)15(14)22-10/h9H,5-8H2,1-4H3,(H,20,21)
InChIKeyAEAIDTUJKXINEK-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.98
Rot. Bonds

About 4-tert-butyl-2-methyl-6,7,9,10-tetrahydro-[1,3]thiazolo[5,4-g][3]benzazepine-8-carboxylic acid

4-tert-butyl-2-methyl-6,7,9,10-tetrahydro-[1,3]thiazolo[5,4-g][3]benzazepine-8-carboxylic acid (PubChem CID 67357664) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 4-tert-butyl-2-methyl-6,7,9,10-tetrahydro-[1,3]thiazolo[5,4-g][3]benzazepine-8-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-2-methyl-6,7,9,10-tetrahydro-[1,3]thiazolo[5,4-g][3]benzazepine-8-carboxylic acid
PubChem CID67357664
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name4-tert-butyl-2-methyl-6,7,9,10-tetrahydro-[1,3]thiazolo[5,4-g][3]benzazepine-8-carboxylic acid
SMILESCc1nc2c(C(C)(C)C)cc3c(c2s1)CCN(C(=O)O)CC3
InChIInChI=1S/C17H22N2O2S/c1-10-18-14-13(17(2,3)4)9-11-5-7-19(16(20)21)8-6-12(11)15(14)22-10/h9H,5-8H2,1-4H3,(H,20,21)
InChIKeyAEAIDTUJKXINEK-UHFFFAOYSA-N
XLogP3.98
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-methyl-6,7,9,10-tetrahydro-[1,3]thiazolo[5,4-g][3]benzazepine-8-carboxylic acid?
The IUPAC name of 4-tert-butyl-2-methyl-6,7,9,10-tetrahydro-[1,3]thiazolo[5,4-g][3]benzazepine-8-carboxylic acid (CID 67357664) is 4-tert-butyl-2-methyl-6,7,9,10-tetrahydro-[1,3]thiazolo[5,4-g][3]benzazepine-8-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-2-methyl-6,7,9,10-tetrahydro-[1,3]thiazolo[5,4-g][3]benzazepine-8-carboxylic acid?
The canonical SMILES for 4-tert-butyl-2-methyl-6,7,9,10-tetrahydro-[1,3]thiazolo[5,4-g][3]benzazepine-8-carboxylic acid is Cc1nc2c(C(C)(C)C)cc3c(c2s1)CCN(C(=O)O)CC3.
What is the InChIKey of 4-tert-butyl-2-methyl-6,7,9,10-tetrahydro-[1,3]thiazolo[5,4-g][3]benzazepine-8-carboxylic acid?
The InChIKey is AEAIDTUJKXINEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-10-18-14-13(17(2,3)4)9-11-5-7-19(16(20)21)8-6-12(11)15(14)22-10/h9H,5-8H2,1-4H3,(H,20,21).
What are the key properties of 4-tert-butyl-2-methyl-6,7,9,10-tetrahydro-[1,3]thiazolo[5,4-g][3]benzazepine-8-carboxylic acid?
4-tert-butyl-2-methyl-6,7,9,10-tetrahydro-[1,3]thiazolo[5,4-g][3]benzazepine-8-carboxylic acid has a molecular weight of 318.44 g/mol, XLogP of 3.98, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-methyl-6,7,9,10-tetrahydro-[1,3]thiazolo[5,4-g][3]benzazepine-8-carboxylic acid is sourced from PubChem (CID 67357664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).