N-[1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide

C22H26Cl2N4O2S — CID 55992110

IUPACN-[1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCSCCC(NC(=O)c1cccc(C)c1)C(=O)N1CCN(c2ncc(Cl)cc2Cl)CC1
InChIInChI=1S/C22H26Cl2N4O2S/c1-15-4-3-5-16(12-15)21(29)26-19(6-11-31-2)22(30)28-9-7-27(8-10-28)20-18(24)13-17(23)14-25-20/h3-5,12-14,19H,6-11H2,1-2H3,(H,26,29)
InChIKeySAXHIQGXVATORR-UHFFFAOYSA-N
MW481.45 g/mol
LogP3.90
Rot. Bonds7

About N-[1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide

N-[1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide (PubChem CID 55992110) has the molecular formula C22H26Cl2N4O2S and a molecular weight of 481.45 g/mol. Its IUPAC name is N-[1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
PubChem CID55992110
Molecular FormulaC22H26Cl2N4O2S
Molecular Weight481.45 g/mol
Exact Mass480.12
IUPAC NameN-[1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCSCCC(NC(=O)c1cccc(C)c1)C(=O)N1CCN(c2ncc(Cl)cc2Cl)CC1
InChIInChI=1S/C22H26Cl2N4O2S/c1-15-4-3-5-16(12-15)21(29)26-19(6-11-31-2)22(30)28-9-7-27(8-10-28)20-18(24)13-17(23)14-25-20/h3-5,12-14,19H,6-11H2,1-2H3,(H,26,29)
InChIKeySAXHIQGXVATORR-UHFFFAOYSA-N
XLogP3.90
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.45
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 134059593
N-[1-(4-aminopiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119373540
N-[1-(3,5-dimethylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
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N-[1-[4-(acetamidomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55746092
N-[1-[4-(1-aminoethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119517457
N-[(2R)-1-[4-(2-methylphenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9153018
N-[1-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55428907
N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride
CID 120808674
3-methyl-N-[4-methylsulfanyl-1-oxo-1-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]butan-2-yl]benzamide
CID 55617978
N-[1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 56547236
N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 35012736
N-[1-(3-chloro-2-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide (CID 55992110) is N-[1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide is CSCCC(NC(=O)c1cccc(C)c1)C(=O)N1CCN(c2ncc(Cl)cc2Cl)CC1.
What is the InChIKey of N-[1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
The InChIKey is SAXHIQGXVATORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N4O2S/c1-15-4-3-5-16(12-15)21(29)26-19(6-11-31-2)22(30)28-9-7-27(8-10-28)20-18(24)13-17(23)14-25-20/h3-5,12-14,19H,6-11H2,1-2H3,(H,26,29).
What are the key properties of N-[1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
N-[1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide has a molecular weight of 481.45 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 55992110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).