4-[4-(5-methylsulfanyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]benzonitrile

C23H26N4O2S — CID 143289155

IUPAC4-[4-(5-methylsulfanyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]benzonitrile
SMILESCSc1ccc(N2CCOCC2)c(C(=O)N2CCN(c3ccc(C#N)cc3)CC2)c1
InChIInChI=1S/C23H26N4O2S/c1-30-20-6-7-22(26-12-14-29-15-13-26)21(16-20)23(28)27-10-8-25(9-11-27)19-4-2-18(17-24)3-5-19/h2-7,16H,8-15H2,1H3
InChIKeyGWPAHZGRCKETLK-UHFFFAOYSA-N
MW422.55 g/mol
LogP3.08
Rot. Bonds4

About 4-[4-(5-methylsulfanyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]benzonitrile

4-[4-(5-methylsulfanyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]benzonitrile (PubChem CID 143289155) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is 4-[4-(5-methylsulfanyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(5-methylsulfanyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]benzonitrile
PubChem CID143289155
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name4-[4-(5-methylsulfanyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]benzonitrile
SMILESCSc1ccc(N2CCOCC2)c(C(=O)N2CCN(c3ccc(C#N)cc3)CC2)c1
InChIInChI=1S/C23H26N4O2S/c1-30-20-6-7-22(26-12-14-29-15-13-26)21(16-20)23(28)27-10-8-25(9-11-27)19-4-2-18(17-24)3-5-19/h2-7,16H,8-15H2,1H3
InChIKeyGWPAHZGRCKETLK-UHFFFAOYSA-N
XLogP3.08
TPSA59.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(4-cyanophenyl)piperazine-1-carbonyl]-N-methyl-4-piperidin-1-ylbenzenesulfonamide
CID 11442725
[4-(4-methylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 44580260
3-fluoro-4-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbonyl]benzonitrile
CID 2968393
[4-(4-fluorophenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrosophenyl)methanone
CID 163655876
2,3-difluoro-4-[4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]benzonitrile
CID 59793736
4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]benzonitrile
CID 113081066
4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)benzonitrile
CID 11068507
[4-(3,5-dichlorophenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 59793554
3-[4-(3-fluoro-4-methylphenyl)piperazine-1-carbonyl]-N-methyl-4-morpholin-4-ylbenzenesulfonamide
CID 71163796
(2-methoxy-4-methylsulfanylphenyl)-morpholin-4-ylmethanone
CID 4661838
3-fluoro-4-[4-(5-methylsulfonyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]benzonitrile
CID 59793707
[4-(4-fluorophenyl)piperazin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone
CID 51265690

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-methylsulfanyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-(5-methylsulfanyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]benzonitrile (CID 143289155) is 4-[4-(5-methylsulfanyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-(5-methylsulfanyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-(5-methylsulfanyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]benzonitrile is CSc1ccc(N2CCOCC2)c(C(=O)N2CCN(c3ccc(C#N)cc3)CC2)c1.
What is the InChIKey of 4-[4-(5-methylsulfanyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]benzonitrile?
The InChIKey is GWPAHZGRCKETLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-30-20-6-7-22(26-12-14-29-15-13-26)21(16-20)23(28)27-10-8-25(9-11-27)19-4-2-18(17-24)3-5-19/h2-7,16H,8-15H2,1H3.
What are the key properties of 4-[4-(5-methylsulfanyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]benzonitrile?
4-[4-(5-methylsulfanyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]benzonitrile has a molecular weight of 422.55 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-methylsulfanyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 143289155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).