1-cyclohexyl-5-oxo-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide

C22H28N4O2S2 — CID 17321668

IUPAC1-cyclohexyl-5-oxo-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1nnc(SCCCc2ccccc2)s1)C1CC(=O)N(C2CCCCC2)C1
InChIInChI=1S/C22H28N4O2S2/c27-19-14-17(15-26(19)18-11-5-2-6-12-18)20(28)23-21-24-25-22(30-21)29-13-7-10-16-8-3-1-4-9-16/h1,3-4,8-9,17-18H,2,5-7,10-15H2,(H,23,24,28)
InChIKeyAUMKDFQXJTXORK-UHFFFAOYSA-N
MW444.63 g/mol
LogP4.38
Rot. Bonds8

About 1-cyclohexyl-5-oxo-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide

1-cyclohexyl-5-oxo-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide (PubChem CID 17321668) has the molecular formula C22H28N4O2S2 and a molecular weight of 444.63 g/mol. Its IUPAC name is 1-cyclohexyl-5-oxo-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-cyclohexyl-5-oxo-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
PubChem CID17321668
Molecular FormulaC22H28N4O2S2
Molecular Weight444.63 g/mol
Exact Mass444.17
IUPAC Name1-cyclohexyl-5-oxo-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1nnc(SCCCc2ccccc2)s1)C1CC(=O)N(C2CCCCC2)C1
InChIInChI=1S/C22H28N4O2S2/c27-19-14-17(15-26(19)18-11-5-2-6-12-18)20(28)23-21-24-25-22(30-21)29-13-7-10-16-8-3-1-4-9-16/h1,3-4,8-9,17-18H,2,5-7,10-15H2,(H,23,24,28)
InChIKeyAUMKDFQXJTXORK-UHFFFAOYSA-N
XLogP4.38
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.63
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(3S)-1-cyclopentyl-5-oxo-N-[5-(3-phenylpropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 7438452
1-(4-methylphenyl)-5-oxo-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17321540
(3R)-1-cyclohexyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 40590696
1-(2,5-dimethylphenyl)-5-oxo-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17151978
(3S)-1-cyclopentyl-5-oxo-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 9364804
(3R)-N-[5-(2-hydroxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 7476675
(3S)-N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 8899891
1-cyclohexyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 2991661
(3R)-1-cyclohexyl-5-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 7336940
(3S)-1-cyclohexyl-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 2266114
(3S)-N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 41105895
(3S)-N-[5-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 40975928

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-5-oxo-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-cyclohexyl-5-oxo-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide (CID 17321668) is 1-cyclohexyl-5-oxo-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-cyclohexyl-5-oxo-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-cyclohexyl-5-oxo-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide is O=C(Nc1nnc(SCCCc2ccccc2)s1)C1CC(=O)N(C2CCCCC2)C1.
What is the InChIKey of 1-cyclohexyl-5-oxo-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
The InChIKey is AUMKDFQXJTXORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S2/c27-19-14-17(15-26(19)18-11-5-2-6-12-18)20(28)23-21-24-25-22(30-21)29-13-7-10-16-8-3-1-4-9-16/h1,3-4,8-9,17-18H,2,5-7,10-15H2,(H,23,24,28).
What are the key properties of 1-cyclohexyl-5-oxo-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
1-cyclohexyl-5-oxo-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 444.63 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-5-oxo-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 17321668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).