4-tert-butyl-2-[cycloheptyl(methyl)amino]-1,3-thiazole-5-carboxylic acid

C16H26N2O2S — CID 63514616

IUPAC4-tert-butyl-2-[cycloheptyl(methyl)amino]-1,3-thiazole-5-carboxylic acid
SMILESCN(c1nc(C(C)(C)C)c(C(=O)O)s1)C1CCCCCC1
InChIInChI=1S/C16H26N2O2S/c1-16(2,3)13-12(14(19)20)21-15(17-13)18(4)11-9-7-5-6-8-10-11/h11H,5-10H2,1-4H3,(H,19,20)
InChIKeyQNQXZFAUWRTWJM-UHFFFAOYSA-N
MW310.46 g/mol
LogP4.30
Rot. Bonds3

About 4-tert-butyl-2-[cycloheptyl(methyl)amino]-1,3-thiazole-5-carboxylic acid

4-tert-butyl-2-[cycloheptyl(methyl)amino]-1,3-thiazole-5-carboxylic acid (PubChem CID 63514616) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 4-tert-butyl-2-[cycloheptyl(methyl)amino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-2-[cycloheptyl(methyl)amino]-1,3-thiazole-5-carboxylic acid
PubChem CID63514616
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name4-tert-butyl-2-[cycloheptyl(methyl)amino]-1,3-thiazole-5-carboxylic acid
SMILESCN(c1nc(C(C)(C)C)c(C(=O)O)s1)C1CCCCCC1
InChIInChI=1S/C16H26N2O2S/c1-16(2,3)13-12(14(19)20)21-15(17-13)18(4)11-9-7-5-6-8-10-11/h11H,5-10H2,1-4H3,(H,19,20)
InChIKeyQNQXZFAUWRTWJM-UHFFFAOYSA-N
XLogP4.30
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[cycloheptyl(methyl)amino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-tert-butyl-2-[cycloheptyl(methyl)amino]-1,3-thiazole-5-carboxylic acid (CID 63514616) is 4-tert-butyl-2-[cycloheptyl(methyl)amino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-2-[cycloheptyl(methyl)amino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-tert-butyl-2-[cycloheptyl(methyl)amino]-1,3-thiazole-5-carboxylic acid is CN(c1nc(C(C)(C)C)c(C(=O)O)s1)C1CCCCCC1.
What is the InChIKey of 4-tert-butyl-2-[cycloheptyl(methyl)amino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is QNQXZFAUWRTWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-16(2,3)13-12(14(19)20)21-15(17-13)18(4)11-9-7-5-6-8-10-11/h11H,5-10H2,1-4H3,(H,19,20).
What are the key properties of 4-tert-butyl-2-[cycloheptyl(methyl)amino]-1,3-thiazole-5-carboxylic acid?
4-tert-butyl-2-[cycloheptyl(methyl)amino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 310.46 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[cycloheptyl(methyl)amino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 63514616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).