[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone

C24H25Cl2N5OS — CID 4041273

IUPAC[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
SMILESO=C(C1CCCN1c1nc(Cc2ccc(Cl)cc2)ns1)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C24H25Cl2N5OS/c25-18-9-7-17(8-10-18)16-22-27-24(33-28-22)31-11-3-6-21(31)23(32)30-14-12-29(13-15-30)20-5-2-1-4-19(20)26/h1-2,4-5,7-10,21H,3,6,11-16H2
InChIKeyOZBDJEAJRRBTPK-UHFFFAOYSA-N
MW502.47 g/mol
LogP4.75
Rot. Bonds5

About [1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone

[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone (PubChem CID 4041273) has the molecular formula C24H25Cl2N5OS and a molecular weight of 502.47 g/mol. Its IUPAC name is [1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
PubChem CID4041273
Molecular FormulaC24H25Cl2N5OS
Molecular Weight502.47 g/mol
Exact Mass501.12
IUPAC Name[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
SMILESO=C(C1CCCN1c1nc(Cc2ccc(Cl)cc2)ns1)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C24H25Cl2N5OS/c25-18-9-7-17(8-10-18)16-22-27-24(33-28-22)31-11-3-6-21(31)23(32)30-14-12-29(13-15-30)20-5-2-1-4-19(20)26/h1-2,4-5,7-10,21H,3,6,11-16H2
InChIKeyOZBDJEAJRRBTPK-UHFFFAOYSA-N
XLogP4.75
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.47
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 42778267
ethyl 4-[1-(3-benzyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 42775754
[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-cyclobutylmethanone
CID 3981910
(4-benzhydrylpiperazin-1-yl)-[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone
CID 3602619
1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 42775734
[(3S)-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 7482379
3,4-dihydro-1H-isoquinolin-2-yl-[(2S)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone
CID 7397548
(2R)-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-fluorophenyl)pyrrolidine-2-carboxamide
CID 7249412
N-butyl-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide
CID 4611709
[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-piperidin-1-ylmethanone
CID 42778251
(4-benzylpiperazin-1-yl)-[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone
CID 3278017
[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 4011502

Frequently Asked Questions

What is the IUPAC name of [1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone (CID 4041273) is [1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone is O=C(C1CCCN1c1nc(Cc2ccc(Cl)cc2)ns1)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of [1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone?
The InChIKey is OZBDJEAJRRBTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N5OS/c25-18-9-7-17(8-10-18)16-22-27-24(33-28-22)31-11-3-6-21(31)23(32)30-14-12-29(13-15-30)20-5-2-1-4-19(20)26/h1-2,4-5,7-10,21H,3,6,11-16H2.
What are the key properties of [1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone?
[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone has a molecular weight of 502.47 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 4041273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).