4-methyl-2-(4-methylazepan-1-yl)-1,3-thiazole-5-carboxylic acid

C12H18N2O2S — CID 63626853

IUPAC4-methyl-2-(4-methylazepan-1-yl)-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(N2CCCC(C)CC2)sc1C(=O)O
InChIInChI=1S/C12H18N2O2S/c1-8-4-3-6-14(7-5-8)12-13-9(2)10(17-12)11(15)16/h8H,3-7H2,1-2H3,(H,15,16)
InChIKeyUBDAFZUEORXOLN-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.78
Rot. Bonds2

About 4-methyl-2-(4-methylazepan-1-yl)-1,3-thiazole-5-carboxylic acid

4-methyl-2-(4-methylazepan-1-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 63626853) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 4-methyl-2-(4-methylazepan-1-yl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-(4-methylazepan-1-yl)-1,3-thiazole-5-carboxylic acid
PubChem CID63626853
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name4-methyl-2-(4-methylazepan-1-yl)-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(N2CCCC(C)CC2)sc1C(=O)O
InChIInChI=1S/C12H18N2O2S/c1-8-4-3-6-14(7-5-8)12-13-9(2)10(17-12)11(15)16/h8H,3-7H2,1-2H3,(H,15,16)
InChIKeyUBDAFZUEORXOLN-UHFFFAOYSA-N
XLogP2.78
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-2-(4-methylazepan-1-yl)-1,3-thiazole-5-carbaldehyde
CID 63626495
methyl 4-methyl-2-(3-methylpiperidin-1-yl)-1,3-thiazole-5-carboxylate
CID 78916486
2-(4-ethoxypiperidin-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 62765118
4-methyl-2-(3-methylpiperidin-1-yl)-1,3-thiazole-5-carbohydrazide
CID 82427919
ethyl 4-methyl-2-(3-methylpiperidin-1-yl)-1,3-thiazole-5-carboxylate
CID 60528785
(4-amino-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-(4-methylazepan-1-yl)methanone
CID 116666223
4-methyl-2-(3-propoxypiperidin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 62764272
4-tert-butyl-2-(3-methylpiperidin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 62765777
4-methyl-2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-5-carboxylic acid
CID 80570160
methyl 2-(azocan-1-yl)-4-methyl-1,3-thiazole-5-carboxylate
CID 80570330
4-methyl-2-(4-methyl-2-oxoimidazolidin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 66661593
1-[2-(4-ethylpiperidin-1-yl)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 62750988

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(4-methylazepan-1-yl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-(4-methylazepan-1-yl)-1,3-thiazole-5-carboxylic acid (CID 63626853) is 4-methyl-2-(4-methylazepan-1-yl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-(4-methylazepan-1-yl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-(4-methylazepan-1-yl)-1,3-thiazole-5-carboxylic acid is Cc1nc(N2CCCC(C)CC2)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-(4-methylazepan-1-yl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is UBDAFZUEORXOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-8-4-3-6-14(7-5-8)12-13-9(2)10(17-12)11(15)16/h8H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 4-methyl-2-(4-methylazepan-1-yl)-1,3-thiazole-5-carboxylic acid?
4-methyl-2-(4-methylazepan-1-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 254.35 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4-methylazepan-1-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 63626853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).