4-ethyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]cyclohexane-1-carboxylic acid

C12H19N3O2S — CID 65209360

IUPAC4-ethyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]cyclohexane-1-carboxylic acid
SMILESCCC1CCC(Nc2nnc(C)s2)(C(=O)O)CC1
InChIInChI=1S/C12H19N3O2S/c1-3-9-4-6-12(7-5-9,10(16)17)13-11-15-14-8(2)18-11/h9H,3-7H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyMUSBEHOYNVYTHW-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.68
Rot. Bonds4

About 4-ethyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]cyclohexane-1-carboxylic acid

4-ethyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]cyclohexane-1-carboxylic acid (PubChem CID 65209360) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 4-ethyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]cyclohexane-1-carboxylic acid
PubChem CID65209360
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name4-ethyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]cyclohexane-1-carboxylic acid
SMILESCCC1CCC(Nc2nnc(C)s2)(C(=O)O)CC1
InChIInChI=1S/C12H19N3O2S/c1-3-9-4-6-12(7-5-9,10(16)17)13-11-15-14-8(2)18-11/h9H,3-7H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyMUSBEHOYNVYTHW-UHFFFAOYSA-N
XLogP2.68
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethyl-1-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]cyclohexane-1-carboxylic acid
CID 65270815
1-[(4,6-dimethylpyrimidin-2-yl)amino]-4-ethylcyclohexane-1-carboxylic acid
CID 61292663
4-ethyl-1-(4-methylanilino)cyclohexane-1-carboxylic acid
CID 60992420
1-(carbamoylamino)-4-ethylcyclohexane-1-carboxylic acid
CID 43163266
1-[(2,6-dimethylpyrimidin-4-yl)amino]-4-ethylcyclohexane-1-carboxylic acid
CID 61292857
4-ethyl-1-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61196284
4-methyl-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclohexane-1-carboxylic acid
CID 114449330
4-ethyl-1-[(5-fluoropyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid
CID 113432061
4-ethyl-1-[(2-methylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 55112955
1-(cyclopropylmethylamino)-4-ethylcyclohexane-1-carboxylic acid
CID 61001600
[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]cyclopentyl]methanol
CID 65209440
4-ethyl-1-[(6-methylpyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 43341548

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-ethyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]cyclohexane-1-carboxylic acid (CID 65209360) is 4-ethyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-ethyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]cyclohexane-1-carboxylic acid is CCC1CCC(Nc2nnc(C)s2)(C(=O)O)CC1.
What is the InChIKey of 4-ethyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is MUSBEHOYNVYTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-3-9-4-6-12(7-5-9,10(16)17)13-11-15-14-8(2)18-11/h9H,3-7H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 4-ethyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]cyclohexane-1-carboxylic acid?
4-ethyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 269.37 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 65209360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).