N-[(2R)-4-methylsulfanyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]benzamide

C22H29N4O2S+ — CID 9226245

IUPACN-[(2R)-4-methylsulfanyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]benzamide
SMILESCSCC[C@@H](NC(=O)c1ccccc1)C(=O)N1CC[NH+](Cc2ccncc2)CC1
InChIInChI=1S/C22H28N4O2S/c1-29-16-9-20(24-21(27)19-5-3-2-4-6-19)22(28)26-14-12-25(13-15-26)17-18-7-10-23-11-8-18/h2-8,10-11,20H,9,12-17H2,1H3,(H,24,27)/p+1/t20-/m1/s1
InChIKeyMFWXXUDBTOFJNQ-HXUWFJFHSA-O
MW413.57 g/mol
LogP0.86
Rot. Bonds8

About N-[(2R)-4-methylsulfanyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]benzamide

N-[(2R)-4-methylsulfanyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]benzamide (PubChem CID 9226245) has the molecular formula C22H29N4O2S+ and a molecular weight of 413.57 g/mol. Its IUPAC name is N-[(2R)-4-methylsulfanyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2R)-4-methylsulfanyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]benzamide
PubChem CID9226245
Molecular FormulaC22H29N4O2S+
Molecular Weight413.57 g/mol
Exact Mass413.20
IUPAC NameN-[(2R)-4-methylsulfanyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]benzamide
SMILESCSCC[C@@H](NC(=O)c1ccccc1)C(=O)N1CC[NH+](Cc2ccncc2)CC1
InChIInChI=1S/C22H28N4O2S/c1-29-16-9-20(24-21(27)19-5-3-2-4-6-19)22(28)26-14-12-25(13-15-26)17-18-7-10-23-11-8-18/h2-8,10-11,20H,9,12-17H2,1H3,(H,24,27)/p+1/t20-/m1/s1
InChIKeyMFWXXUDBTOFJNQ-HXUWFJFHSA-O
XLogP0.86
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-1-[4-(2-methylphenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9153018
N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 35012736
6-(2-benzamido-4-methylsulfanylbutanoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174714
2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide
CID 55369459
[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]urea
CID 9339131
N-[(2R)-1-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 51926685
N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 6993422
4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]benzamide
CID 9226221
[4-methylsulfanyl-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-2-yl]urea
CID 56537505
N-[(1S)-3-oxo-1-phenyl-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]acetamide
CID 9226133
N-[(2S)-3-methyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]thiophene-2-carboxamide
CID 9226653
1-(4-benzylpiperazin-4-ium-1-yl)-2-methylpentan-1-one
CID 4745475

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-methylsulfanyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]benzamide?
The IUPAC name of N-[(2R)-4-methylsulfanyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]benzamide (CID 9226245) is N-[(2R)-4-methylsulfanyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]benzamide.
What is the SMILES notation for N-[(2R)-4-methylsulfanyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]benzamide?
The canonical SMILES for N-[(2R)-4-methylsulfanyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]benzamide is CSCC[C@@H](NC(=O)c1ccccc1)C(=O)N1CC[NH+](Cc2ccncc2)CC1.
What is the InChIKey of N-[(2R)-4-methylsulfanyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]benzamide?
The InChIKey is MFWXXUDBTOFJNQ-HXUWFJFHSA-O. The full InChI is InChI=1S/C22H28N4O2S/c1-29-16-9-20(24-21(27)19-5-3-2-4-6-19)22(28)26-14-12-25(13-15-26)17-18-7-10-23-11-8-18/h2-8,10-11,20H,9,12-17H2,1H3,(H,24,27)/p+1/t20-/m1/s1.
What are the key properties of N-[(2R)-4-methylsulfanyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]benzamide?
N-[(2R)-4-methylsulfanyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]benzamide has a molecular weight of 413.57 g/mol, XLogP of 0.86, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-methylsulfanyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]benzamide is sourced from PubChem (CID 9226245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).