N-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxyacetamide

C13H20N4O3S2 — CID 1470452

IUPACN-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1nnc(SCC(=O)NC2CCCCC2)s1
InChIInChI=1S/C13H20N4O3S2/c1-20-7-10(18)15-12-16-17-13(22-12)21-8-11(19)14-9-5-3-2-4-6-9/h9H,2-8H2,1H3,(H,14,19)(H,15,16,18)
InChIKeyOAQDBLXBQBBSQD-UHFFFAOYSA-N
MW344.46 g/mol
LogP1.66
Rot. Bonds7

About N-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxyacetamide

N-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxyacetamide (PubChem CID 1470452) has the molecular formula C13H20N4O3S2 and a molecular weight of 344.46 g/mol. Its IUPAC name is N-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxyacetamide
PubChem CID1470452
Molecular FormulaC13H20N4O3S2
Molecular Weight344.46 g/mol
Exact Mass344.10
IUPAC NameN-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1nnc(SCC(=O)NC2CCCCC2)s1
InChIInChI=1S/C13H20N4O3S2/c1-20-7-10(18)15-12-16-17-13(22-12)21-8-11(19)14-9-5-3-2-4-6-9/h9H,2-8H2,1H3,(H,14,19)(H,15,16,18)
InChIKeyOAQDBLXBQBBSQD-UHFFFAOYSA-N
XLogP1.66
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclopropylacetamide
CID 17402396
N-cyclohexyl-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 46826483
N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 7191169
N-[5-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxyacetamide
CID 1470551
N-cycloheptyl-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4809666
2-methoxy-N-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 3224578
N-cyclopropyl-2-[[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2513599
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclooctylacetamide
CID 55375715
2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 7385289
N-cycloheptyl-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7898049
N-cyclohexyl-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 5132751
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(cyclohexylmethyl)acetamide
CID 71933169

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxyacetamide?
The IUPAC name of N-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxyacetamide (CID 1470452) is N-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxyacetamide?
The canonical SMILES for N-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxyacetamide is COCC(=O)Nc1nnc(SCC(=O)NC2CCCCC2)s1.
What is the InChIKey of N-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxyacetamide?
The InChIKey is OAQDBLXBQBBSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S2/c1-20-7-10(18)15-12-16-17-13(22-12)21-8-11(19)14-9-5-3-2-4-6-9/h9H,2-8H2,1H3,(H,14,19)(H,15,16,18).
What are the key properties of N-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxyacetamide?
N-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxyacetamide has a molecular weight of 344.46 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxyacetamide is sourced from PubChem (CID 1470452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).