2-[[5-[(2,3-dimethylcyclohexyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid

C12H19N3O2S2 — CID 43148523

IUPAC2-[[5-[(2,3-dimethylcyclohexyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESCC1CCCC(Nc2nnc(SCC(=O)O)s2)C1C
InChIInChI=1S/C12H19N3O2S2/c1-7-4-3-5-9(8(7)2)13-11-14-15-12(19-11)18-6-10(16)17/h7-9H,3-6H2,1-2H3,(H,13,14)(H,16,17)
InChIKeyAGYPMLISIISIAA-UHFFFAOYSA-N
MW301.44 g/mol
LogP2.95
Rot. Bonds5

About 2-[[5-[(2,3-dimethylcyclohexyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid

2-[[5-[(2,3-dimethylcyclohexyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 43148523) has the molecular formula C12H19N3O2S2 and a molecular weight of 301.44 g/mol. Its IUPAC name is 2-[[5-[(2,3-dimethylcyclohexyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[(2,3-dimethylcyclohexyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
PubChem CID43148523
Molecular FormulaC12H19N3O2S2
Molecular Weight301.44 g/mol
Exact Mass301.09
IUPAC Name2-[[5-[(2,3-dimethylcyclohexyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESCC1CCCC(Nc2nnc(SCC(=O)O)s2)C1C
InChIInChI=1S/C12H19N3O2S2/c1-7-4-3-5-9(8(7)2)13-11-14-15-12(19-11)18-6-10(16)17/h7-9H,3-6H2,1-2H3,(H,13,14)(H,16,17)
InChIKeyAGYPMLISIISIAA-UHFFFAOYSA-N
XLogP2.95
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[(2,3-dimethylcyclohexyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[5-[(2-methyloxolan-3-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 82728196
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7474484
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 11906405
N-benzyl-2-[[5-[(2-methylcyclohexyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4878495
2-[[5-(oxan-4-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 43610450
2-[[5-(cyclopropylsulfonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 64553874
2-[[5-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 11926389
N-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]carbamoyl]-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 40633300
N-(2,3-dimethylcyclohexyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114448073
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 11930798
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 11900518
2-[[5-[(2-cyclopropylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61284339

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2,3-dimethylcyclohexyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[(2,3-dimethylcyclohexyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (CID 43148523) is 2-[[5-[(2,3-dimethylcyclohexyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[(2,3-dimethylcyclohexyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[(2,3-dimethylcyclohexyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is CC1CCCC(Nc2nnc(SCC(=O)O)s2)C1C.
What is the InChIKey of 2-[[5-[(2,3-dimethylcyclohexyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is AGYPMLISIISIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S2/c1-7-4-3-5-9(8(7)2)13-11-14-15-12(19-11)18-6-10(16)17/h7-9H,3-6H2,1-2H3,(H,13,14)(H,16,17).
What are the key properties of 2-[[5-[(2,3-dimethylcyclohexyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-[(2,3-dimethylcyclohexyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 301.44 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2,3-dimethylcyclohexyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 43148523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).