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

C13H20N4O3S — CID 107642508

IUPAC2-[[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCCc1nnc(NC(=O)NCC2CCCCC2C(=O)O)s1
InChIInChI=1S/C13H20N4O3S/c1-2-10-16-17-13(21-10)15-12(20)14-7-8-5-3-4-6-9(8)11(18)19/h8-9H,2-7H2,1H3,(H,18,19)(H2,14,15,17,20)
InChIKeyVOYGINHTHNGFIM-UHFFFAOYSA-N
MW312.40 g/mol
LogP2.11
Rot. Bonds5

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

2-[[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 107642508) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is 2-[[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID107642508
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC Name2-[[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCCc1nnc(NC(=O)NCC2CCCCC2C(=O)O)s1
InChIInChI=1S/C13H20N4O3S/c1-2-10-16-17-13(21-10)15-12(20)14-7-8-5-3-4-6-9(8)11(18)19/h8-9H,2-7H2,1H3,(H,18,19)(H2,14,15,17,20)
InChIKeyVOYGINHTHNGFIM-UHFFFAOYSA-N
XLogP2.11
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid (CID 107642508) is 2-[[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid is CCc1nnc(NC(=O)NCC2CCCCC2C(=O)O)s1.
What is the InChIKey of 2-[[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is VOYGINHTHNGFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-2-10-16-17-13(21-10)15-12(20)14-7-8-5-3-4-6-9(8)11(18)19/h8-9H,2-7H2,1H3,(H,18,19)(H2,14,15,17,20).
What are the key properties of 2-[[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid?
2-[[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 312.40 g/mol, XLogP of 2.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 107642508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).