[2-[(4-chlorophenyl)methylsulfanyl]-3-pyridinyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

C24H24ClN3O2S — CID 20967203

IUPAC[2-[(4-chlorophenyl)methylsulfanyl]-3-pyridinyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3cccnc3SCc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C24H24ClN3O2S/c1-30-21-10-8-20(9-11-21)27-13-15-28(16-14-27)24(29)22-3-2-12-26-23(22)31-17-18-4-6-19(25)7-5-18/h2-12H,13-17H2,1H3
InChIKeyBFWBWNRBEXEHSE-UHFFFAOYSA-N
MW454.00 g/mol
LogP5.00
Rot. Bonds6

About [2-[(4-chlorophenyl)methylsulfanyl]-3-pyridinyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

[2-[(4-chlorophenyl)methylsulfanyl]-3-pyridinyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 20967203) has the molecular formula C24H24ClN3O2S and a molecular weight of 454.00 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methylsulfanyl]-3-pyridinyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methylsulfanyl]-3-pyridinyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID20967203
Molecular FormulaC24H24ClN3O2S
Molecular Weight454.00 g/mol
Exact Mass453.13
IUPAC Name[2-[(4-chlorophenyl)methylsulfanyl]-3-pyridinyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3cccnc3SCc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C24H24ClN3O2S/c1-30-21-10-8-20(9-11-21)27-13-15-28(16-14-27)24(29)22-3-2-12-26-23(22)31-17-18-4-6-19(25)7-5-18/h2-12H,13-17H2,1H3
InChIKeyBFWBWNRBEXEHSE-UHFFFAOYSA-N
XLogP5.00
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.00
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[4-(4-methoxyphenyl)piperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 2091587
(2-chloro-3-pyridinyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 9159021
[4-(4-methoxyphenyl)piperazin-1-yl]-(2-morpholin-4-yl-3-pyridinyl)methanone
CID 51210361
[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-pyridinyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38603197
(2-chloro-3-pyridinyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 9372250
(2-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 937879
[4-(4-chlorophenyl)piperazin-1-yl]-(2-ethoxyphenyl)methanone
CID 844183
[4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 4560678
[2-(3-fluoroanilino)-3-pyridinyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55955807
N-[2-(4-chlorophenyl)ethyl]-4-(4-methoxyphenyl)piperazine-1-carboxamide
CID 108989697
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 7753218
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone
CID 4229850

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methylsulfanyl]-3-pyridinyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [2-[(4-chlorophenyl)methylsulfanyl]-3-pyridinyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 20967203) is [2-[(4-chlorophenyl)methylsulfanyl]-3-pyridinyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-[(4-chlorophenyl)methylsulfanyl]-3-pyridinyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-[(4-chlorophenyl)methylsulfanyl]-3-pyridinyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is COc1ccc(N2CCN(C(=O)c3cccnc3SCc3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of [2-[(4-chlorophenyl)methylsulfanyl]-3-pyridinyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is BFWBWNRBEXEHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O2S/c1-30-21-10-8-20(9-11-21)27-13-15-28(16-14-27)24(29)22-3-2-12-26-23(22)31-17-18-4-6-19(25)7-5-18/h2-12H,13-17H2,1H3.
What are the key properties of [2-[(4-chlorophenyl)methylsulfanyl]-3-pyridinyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
[2-[(4-chlorophenyl)methylsulfanyl]-3-pyridinyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 454.00 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methylsulfanyl]-3-pyridinyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 20967203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).