1-cyclohexyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

C16H24N4O3S2 — CID 4022913

IUPAC1-cyclohexyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCOCCSc1nnc(NC(=O)C2CC(=O)N(C3CCCCC3)C2)s1
InChIInChI=1S/C16H24N4O3S2/c1-23-7-8-24-16-19-18-15(25-16)17-14(22)11-9-13(21)20(10-11)12-5-3-2-4-6-12/h11-12H,2-10H2,1H3,(H,17,18,22)
InChIKeyOAPKPQHYYYYWSC-UHFFFAOYSA-N
MW384.53 g/mol
LogP2.40
Rot. Bonds7

About 1-cyclohexyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

1-cyclohexyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 4022913) has the molecular formula C16H24N4O3S2 and a molecular weight of 384.53 g/mol. Its IUPAC name is 1-cyclohexyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-cyclohexyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID4022913
Molecular FormulaC16H24N4O3S2
Molecular Weight384.53 g/mol
Exact Mass384.13
IUPAC Name1-cyclohexyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCOCCSc1nnc(NC(=O)C2CC(=O)N(C3CCCCC3)C2)s1
InChIInChI=1S/C16H24N4O3S2/c1-23-7-8-24-16-19-18-15(25-16)17-14(22)11-9-13(21)20(10-11)12-5-3-2-4-6-12/h11-12H,2-10H2,1H3,(H,17,18,22)
InChIKeyOAPKPQHYYYYWSC-UHFFFAOYSA-N
XLogP2.40
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-cyclohexyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (CID 4022913) is 1-cyclohexyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-cyclohexyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-cyclohexyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is COCCSc1nnc(NC(=O)C2CC(=O)N(C3CCCCC3)C2)s1.
What is the InChIKey of 1-cyclohexyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is OAPKPQHYYYYWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3S2/c1-23-7-8-24-16-19-18-15(25-16)17-14(22)11-9-13(21)20(10-11)12-5-3-2-4-6-12/h11-12H,2-10H2,1H3,(H,17,18,22).
What are the key properties of 1-cyclohexyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
1-cyclohexyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 384.53 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 4022913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).