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

C12H18N4O3S — CID 104963974

IUPAC4-[[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1nnc(NC(=O)NCC2CCC(C(=O)O)CC2)s1
InChIInChI=1S/C12H18N4O3S/c1-7-15-16-12(20-7)14-11(19)13-6-8-2-4-9(5-3-8)10(17)18/h8-9H,2-6H2,1H3,(H,17,18)(H2,13,14,16,19)
InChIKeyJFEQMDDEGBPUQF-UHFFFAOYSA-N
MW298.37 g/mol
LogP1.86
Rot. Bonds4

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

4-[[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 104963974) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is 4-[[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID104963974
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Name4-[[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1nnc(NC(=O)NCC2CCC(C(=O)O)CC2)s1
InChIInChI=1S/C12H18N4O3S/c1-7-15-16-12(20-7)14-11(19)13-6-8-2-4-9(5-3-8)10(17)18/h8-9H,2-6H2,1H3,(H,17,18)(H2,13,14,16,19)
InChIKeyJFEQMDDEGBPUQF-UHFFFAOYSA-N
XLogP1.86
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-[[[5-(Trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 104963683
4-[[5-(Difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122077915
3-[(5-Methyl-1,3,4-thiadiazol-2-yl)amino]cyclohexane-1-carboxylic acid
CID 65209029
2-Cyclohexyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]acetic acid
CID 65209196
4-Methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]hexanoic acid
CID 65209420
4-Ethyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]hexanoic acid
CID 65209421
4-[2-[(5-Methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]heptanoic acid
CID 65209478
5-Methyl-4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]hexanoic acid
CID 65209479
2-[(5-Methyl-1,3,4-thiadiazol-2-yl)amino]cyclohexane-1-carboxylic acid
CID 65209649
2-Methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]heptanoic acid
CID 65289975
5-Methyl-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]hexanoic acid
CID 65525434
2-[[(5-Methyl-1,3,4-thiadiazol-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 65883115

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid (CID 104963974) is 4-[[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid is Cc1nnc(NC(=O)NCC2CCC(C(=O)O)CC2)s1.
What is the InChIKey of 4-[[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is JFEQMDDEGBPUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-7-15-16-12(20-7)14-11(19)13-6-8-2-4-9(5-3-8)10(17)18/h8-9H,2-6H2,1H3,(H,17,18)(H2,13,14,16,19).
What are the key properties of 4-[[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid?
4-[[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 298.37 g/mol, XLogP of 1.86, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 104963974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).