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

C16H24N4O3S2 — CID 40590696

IUPAC(3R)-1-cyclohexyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCOCCSc1nnc(NC(=O)[C@@H]2CC(=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)/t11-/m1/s1
InChIKeyOAPKPQHYYYYWSC-LLVKDONJSA-N
MW384.53 g/mol
LogP2.40
Rot. Bonds7

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

(3R)-1-cyclohexyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 40590696) has the molecular formula C16H24N4O3S2 and a molecular weight of 384.53 g/mol. Its IUPAC name is (3R)-1-cyclohexyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-cyclohexyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID40590696
Molecular FormulaC16H24N4O3S2
Molecular Weight384.53 g/mol
Exact Mass384.13
IUPAC Name(3R)-1-cyclohexyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCOCCSc1nnc(NC(=O)[C@@H]2CC(=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)/t11-/m1/s1
InChIKeyOAPKPQHYYYYWSC-LLVKDONJSA-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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Related Compounds

1-cyclohexyl-5-oxo-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17321668
1-cyclohexyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 2991661
(3R)-1-butyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9399849
1-(3,4-dimethylphenyl)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 17082422
N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120708
1-(4-ethoxyphenyl)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 6494531
1-cyclohexyl-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 4683890
1-cyclopentyl-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 17081469
(3S)-1-cyclopentyl-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 7438429
(3S)-1-cyclopentyl-N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9364740
(3R)-1-cyclohexyl-5-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 7336940
(3S)-1-cyclopentyl-5-oxo-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 9364804

Frequently Asked Questions

What is the IUPAC name of (3R)-1-cyclohexyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-cyclohexyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (CID 40590696) is (3R)-1-cyclohexyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-cyclohexyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-cyclohexyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is COCCSc1nnc(NC(=O)[C@@H]2CC(=O)N(C3CCCCC3)C2)s1.
What is the InChIKey of (3R)-1-cyclohexyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is OAPKPQHYYYYWSC-LLVKDONJSA-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)/t11-/m1/s1.
What are the key properties of (3R)-1-cyclohexyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
(3R)-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 (3R)-1-cyclohexyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 40590696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).