[4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate

C23H22ClN3O5S2 — CID 18572934

IUPAC[4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
SMILESCCC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)C3(c4ccc(Cl)cc4)CCCC3)co2)s1
InChIInChI=1S/C23H22ClN3O5S2/c1-2-19(29)25-21-26-27-22(34-21)33-13-16-11-17(28)18(12-31-16)32-20(30)23(9-3-4-10-23)14-5-7-15(24)8-6-14/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,25,26,29)
InChIKeyPOQYWWXHNHYZPA-UHFFFAOYSA-N
MW520.03 g/mol
LogP5.20
Rot. Bonds8

About [4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate

[4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate (PubChem CID 18572934) has the molecular formula C23H22ClN3O5S2 and a molecular weight of 520.03 g/mol. Its IUPAC name is [4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
PubChem CID18572934
Molecular FormulaC23H22ClN3O5S2
Molecular Weight520.03 g/mol
Exact Mass519.07
IUPAC Name[4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
SMILESCCC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)C3(c4ccc(Cl)cc4)CCCC3)co2)s1
InChIInChI=1S/C23H22ClN3O5S2/c1-2-19(29)25-21-26-27-22(34-21)33-13-16-11-17(28)18(12-31-16)32-20(30)23(9-3-4-10-23)14-5-7-15(24)8-6-14/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,25,26,29)
InChIKeyPOQYWWXHNHYZPA-UHFFFAOYSA-N
XLogP5.20
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.03
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

[4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] cyclopentanecarboxylate
CID 7543182
[4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 2-fluorobenzoate
CID 18572899
[4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3,5-dimethylbenzoate
CID 18572892
[4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 2-methylbenzoate
CID 18572889
[4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] naphthalene-1-carboxylate
CID 18572924
[4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 2-ethoxybenzoate
CID 16829466
[6-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-cyclopentylacetate
CID 7543145
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 7950125
[6-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-ethylbutanoate
CID 7543138
[6-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-chlorobenzoate
CID 18572863
[6-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 5-bromo-2-chlorobenzoate
CID 18572873
[6-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-chlorobutanoate
CID 7543155

Frequently Asked Questions

What is the IUPAC name of [4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of [4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate (CID 18572934) is [4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for [4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate is CCC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)C3(c4ccc(Cl)cc4)CCCC3)co2)s1.
What is the InChIKey of [4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate?
The InChIKey is POQYWWXHNHYZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O5S2/c1-2-19(29)25-21-26-27-22(34-21)33-13-16-11-17(28)18(12-31-16)32-20(30)23(9-3-4-10-23)14-5-7-15(24)8-6-14/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,25,26,29).
What are the key properties of [4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate?
[4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate has a molecular weight of 520.03 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 18572934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).