N-(4-methylphenyl)-2-[(2S)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-oxopropan-2-yl]sulfanylacetamide

C24H32N3O2S+ — CID 8641825

IUPACN-(4-methylphenyl)-2-[(2S)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-oxopropan-2-yl]sulfanylacetamide
SMILESCc1ccc(NC(=O)CS[C@@H](C)C(=O)N2CC[NH+](Cc3ccccc3C)CC2)cc1
InChIInChI=1S/C24H31N3O2S/c1-18-8-10-22(11-9-18)25-23(28)17-30-20(3)24(29)27-14-12-26(13-15-27)16-21-7-5-4-6-19(21)2/h4-11,20H,12-17H2,1-3H3,(H,25,28)/p+1/t20-/m0/s1
InChIKeyAMFAOKGIXNFZTG-FQEVSTJZSA-O
MW426.61 g/mol
LogP2.29
Rot. Bonds7

About N-(4-methylphenyl)-2-[(2S)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-oxopropan-2-yl]sulfanylacetamide

N-(4-methylphenyl)-2-[(2S)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-oxopropan-2-yl]sulfanylacetamide (PubChem CID 8641825) has the molecular formula C24H32N3O2S+ and a molecular weight of 426.61 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-[(2S)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-oxopropan-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-2-[(2S)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-oxopropan-2-yl]sulfanylacetamide
PubChem CID8641825
Molecular FormulaC24H32N3O2S+
Molecular Weight426.61 g/mol
Exact Mass426.22
IUPAC NameN-(4-methylphenyl)-2-[(2S)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-oxopropan-2-yl]sulfanylacetamide
SMILESCc1ccc(NC(=O)CS[C@@H](C)C(=O)N2CC[NH+](Cc3ccccc3C)CC2)cc1
InChIInChI=1S/C24H31N3O2S/c1-18-8-10-22(11-9-18)25-23(28)17-30-20(3)24(29)27-14-12-26(13-15-27)16-21-7-5-4-6-19(21)2/h4-11,20H,12-17H2,1-3H3,(H,25,28)/p+1/t20-/m0/s1
InChIKeyAMFAOKGIXNFZTG-FQEVSTJZSA-O
XLogP2.29
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.61
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-methylphenyl)-2-[(2R)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-oxopropan-2-yl]sulfanylacetamide
CID 8641831
2-[1-[4-(2-hydroxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 43001971
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[2-(2-methylphenyl)ethyl]propanamide
CID 55361033
(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]sulfanylpropanamide
CID 8641811
N-(4-methylphenyl)-2-[1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-oxopropan-2-yl]sulfanylacetamide
CID 43054521
N-(2,6-diethylphenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 4257905
2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 47102669
N-butan-2-yl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 43005633
(2R)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-naphthalen-2-ylpropanamide
CID 8762275
2-[(2R)-1-(2,2-dimethylhydrazinyl)-1-oxopropan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 9180108
N-(4-bromophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 4535489
N-(3,5-difluorophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 134061510

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-2-[(2S)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-oxopropan-2-yl]sulfanylacetamide?
The IUPAC name of N-(4-methylphenyl)-2-[(2S)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-oxopropan-2-yl]sulfanylacetamide (CID 8641825) is N-(4-methylphenyl)-2-[(2S)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-oxopropan-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(4-methylphenyl)-2-[(2S)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-oxopropan-2-yl]sulfanylacetamide?
The canonical SMILES for N-(4-methylphenyl)-2-[(2S)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-oxopropan-2-yl]sulfanylacetamide is Cc1ccc(NC(=O)CS[C@@H](C)C(=O)N2CC[NH+](Cc3ccccc3C)CC2)cc1.
What is the InChIKey of N-(4-methylphenyl)-2-[(2S)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-oxopropan-2-yl]sulfanylacetamide?
The InChIKey is AMFAOKGIXNFZTG-FQEVSTJZSA-O. The full InChI is InChI=1S/C24H31N3O2S/c1-18-8-10-22(11-9-18)25-23(28)17-30-20(3)24(29)27-14-12-26(13-15-27)16-21-7-5-4-6-19(21)2/h4-11,20H,12-17H2,1-3H3,(H,25,28)/p+1/t20-/m0/s1.
What are the key properties of N-(4-methylphenyl)-2-[(2S)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-oxopropan-2-yl]sulfanylacetamide?
N-(4-methylphenyl)-2-[(2S)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-oxopropan-2-yl]sulfanylacetamide has a molecular weight of 426.61 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-2-[(2S)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-oxopropan-2-yl]sulfanylacetamide is sourced from PubChem (CID 8641825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).