2-(2,4-dimethyl-1,4-diazepan-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid

C13H21N3O2S — CID 114087944

IUPAC2-(2,4-dimethyl-1,4-diazepan-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(N2CCCN(C)CC2C)sc1C(=O)O
InChIInChI=1S/C13H21N3O2S/c1-4-10-11(12(17)18)19-13(14-10)16-7-5-6-15(3)8-9(16)2/h9H,4-8H2,1-3H3,(H,17,18)
InChIKeyZSJQFNXPMVAPRK-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.93
Rot. Bonds3

About 2-(2,4-dimethyl-1,4-diazepan-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid

2-(2,4-dimethyl-1,4-diazepan-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid (PubChem CID 114087944) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-(2,4-dimethyl-1,4-diazepan-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2,4-dimethyl-1,4-diazepan-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid
PubChem CID114087944
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name2-(2,4-dimethyl-1,4-diazepan-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(N2CCCN(C)CC2C)sc1C(=O)O
InChIInChI=1S/C13H21N3O2S/c1-4-10-11(12(17)18)19-13(14-10)16-7-5-6-15(3)8-9(16)2/h9H,4-8H2,1-3H3,(H,17,18)
InChIKeyZSJQFNXPMVAPRK-UHFFFAOYSA-N
XLogP1.93
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-methylpiperidin-1-yl)-4-propyl-1,3-thiazole-5-carboxylic acid
CID 62764931
2-(2,4-dimethylpiperidin-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 62766142
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 62764948
2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 62888931
4-(methoxymethyl)-2-(2-methylpiperidin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 107509219
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 62764616
4-chloro-2-(2-methylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 80688007
methyl 4-chloro-2-(2,4-dimethylpiperazin-1-yl)-1,3-thiazole-5-carboxylate
CID 103894525
1-[4-(methoxymethyl)-2-(2-methylpiperidin-1-yl)-1,3-thiazol-5-yl]ethanone
CID 82441861
2-(3,3-dimethylmorpholin-4-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 62764967
4-(methoxymethyl)-2-(2,3,5-trimethylpiperidin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 107509457
4-ethyl-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 168713811

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethyl-1,4-diazepan-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(2,4-dimethyl-1,4-diazepan-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid (CID 114087944) is 2-(2,4-dimethyl-1,4-diazepan-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(2,4-dimethyl-1,4-diazepan-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(2,4-dimethyl-1,4-diazepan-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid is CCc1nc(N2CCCN(C)CC2C)sc1C(=O)O.
What is the InChIKey of 2-(2,4-dimethyl-1,4-diazepan-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is ZSJQFNXPMVAPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-4-10-11(12(17)18)19-13(14-10)16-7-5-6-15(3)8-9(16)2/h9H,4-8H2,1-3H3,(H,17,18).
What are the key properties of 2-(2,4-dimethyl-1,4-diazepan-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid?
2-(2,4-dimethyl-1,4-diazepan-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 283.40 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethyl-1,4-diazepan-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 114087944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).