(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpropanamide

C20H26N4O3S — CID 9152457

IUPAC(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpropanamide
SMILESCc1cc(NC(=O)[C@H](C)SCC(=O)N2CCN(c3ccccc3C)CC2)no1
InChIInChI=1S/C20H26N4O3S/c1-14-6-4-5-7-17(14)23-8-10-24(11-9-23)19(25)13-28-16(3)20(26)21-18-12-15(2)27-22-18/h4-7,12,16H,8-11,13H2,1-3H3,(H,21,22,26)/t16-/m0/s1
InChIKeyUUYWYLFECKJGLW-INIZCTEOSA-N
MW402.52 g/mol
LogP2.70
Rot. Bonds6

About (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpropanamide

(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpropanamide (PubChem CID 9152457) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpropanamide
PubChem CID9152457
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpropanamide
SMILESCc1cc(NC(=O)[C@H](C)SCC(=O)N2CCN(c3ccccc3C)CC2)no1
InChIInChI=1S/C20H26N4O3S/c1-14-6-4-5-7-17(14)23-8-10-24(11-9-23)19(25)13-28-16(3)20(26)21-18-12-15(2)27-22-18/h4-7,12,16H,8-11,13H2,1-3H3,(H,21,22,26)/t16-/m0/s1
InChIKeyUUYWYLFECKJGLW-INIZCTEOSA-N
XLogP2.70
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 43002731
(2S)-2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 31468642
(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
(2R)-2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 9371844
1-[2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]piperidine-4-carboxylic acid
CID 119349491
N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylpropanamide
CID 42999200
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CID 55904445
2-[2-[4-(ethylaminomethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide;hydrochloride
CID 119648218
(2R)-2-benzylsulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 9459484
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[(5-methyl-1,2-oxazol-3-yl)amino]ethanone
CID 109004303
N-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-(2-phenylhydrazinyl)ethyl]sulfanylpropanamide
CID 78774726
2-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide;hydrochloride
CID 120658376

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpropanamide?
The IUPAC name of (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpropanamide (CID 9152457) is (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpropanamide is Cc1cc(NC(=O)[C@H](C)SCC(=O)N2CCN(c3ccccc3C)CC2)no1.
What is the InChIKey of (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpropanamide?
The InChIKey is UUYWYLFECKJGLW-INIZCTEOSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-14-6-4-5-7-17(14)23-8-10-24(11-9-23)19(25)13-28-16(3)20(26)21-18-12-15(2)27-22-18/h4-7,12,16H,8-11,13H2,1-3H3,(H,21,22,26)/t16-/m0/s1.
What are the key properties of (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpropanamide?
(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpropanamide has a molecular weight of 402.52 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpropanamide is sourced from PubChem (CID 9152457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).