N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)piperidine-4-carboxamide

C26H26ClN5O4S — CID 17118762

IUPACN-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)piperidine-4-carboxamide
SMILESO=C(Nc1nnc(COc2ccc(Cl)cc2)s1)C1CCN(C(=O)C2CC(=O)N(c3ccccc3)C2)CC1
InChIInChI=1S/C26H26ClN5O4S/c27-19-6-8-21(9-7-19)36-16-22-29-30-26(37-22)28-24(34)17-10-12-31(13-11-17)25(35)18-14-23(33)32(15-18)20-4-2-1-3-5-20/h1-9,17-18H,10-16H2,(H,28,30,34)
InChIKeyVVOYVSOSMQAFNP-UHFFFAOYSA-N
MW540.05 g/mol
LogP4.00
Rot. Bonds7

About N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)piperidine-4-carboxamide

N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)piperidine-4-carboxamide (PubChem CID 17118762) has the molecular formula C26H26ClN5O4S and a molecular weight of 540.05 g/mol. Its IUPAC name is N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)piperidine-4-carboxamide
PubChem CID17118762
Molecular FormulaC26H26ClN5O4S
Molecular Weight540.05 g/mol
Exact Mass539.14
IUPAC NameN-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)piperidine-4-carboxamide
SMILESO=C(Nc1nnc(COc2ccc(Cl)cc2)s1)C1CCN(C(=O)C2CC(=O)N(c3ccccc3)C2)CC1
InChIInChI=1S/C26H26ClN5O4S/c27-19-6-8-21(9-7-19)36-16-22-29-30-26(37-22)28-24(34)17-10-12-31(13-11-17)25(35)18-14-23(33)32(15-18)20-4-2-1-3-5-20/h1-9,17-18H,10-16H2,(H,28,30,34)
InChIKeyVVOYVSOSMQAFNP-UHFFFAOYSA-N
XLogP4.00
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.05
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 17080603
1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)-N-[5-(3-phenylpropyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 17118838
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 6497391
(3S)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 7268966
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 17081900
1-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 41066230
1-(4-ethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 6494518
N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 6497546
N-(4-methyl-1,3-thiazol-2-yl)-1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)piperidine-4-carboxamide
CID 17118731
(3R)-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 41066165
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 17080597
1-[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 6497629

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)piperidine-4-carboxamide?
The IUPAC name of N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)piperidine-4-carboxamide (CID 17118762) is N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)piperidine-4-carboxamide?
The canonical SMILES for N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)piperidine-4-carboxamide is O=C(Nc1nnc(COc2ccc(Cl)cc2)s1)C1CCN(C(=O)C2CC(=O)N(c3ccccc3)C2)CC1.
What is the InChIKey of N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)piperidine-4-carboxamide?
The InChIKey is VVOYVSOSMQAFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O4S/c27-19-6-8-21(9-7-19)36-16-22-29-30-26(37-22)28-24(34)17-10-12-31(13-11-17)25(35)18-14-23(33)32(15-18)20-4-2-1-3-5-20/h1-9,17-18H,10-16H2,(H,28,30,34).
What are the key properties of N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)piperidine-4-carboxamide?
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)piperidine-4-carboxamide has a molecular weight of 540.05 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)piperidine-4-carboxamide is sourced from PubChem (CID 17118762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).