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

C21H29N4O3S+ — CID 8641811

IUPAC(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]sulfanylpropanamide
SMILESCc1cc(NC(=O)[C@H](C)SCC(=O)N2CC[NH+](Cc3ccccc3C)CC2)no1
InChIInChI=1S/C21H28N4O3S/c1-15-6-4-5-7-18(15)13-24-8-10-25(11-9-24)20(26)14-29-17(3)21(27)22-19-12-16(2)28-23-19/h4-7,12,17H,8-11,13-14H2,1-3H3,(H,22,23,27)/p+1/t17-/m0/s1
InChIKeyFSMPYODPSDAATB-KRWDZBQOSA-O
MW417.56 g/mol
LogP1.28
Rot. Bonds7

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

(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]sulfanylpropanamide (PubChem CID 8641811) has the molecular formula C21H29N4O3S+ and a molecular weight of 417.56 g/mol. Its IUPAC name is (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]sulfanylpropanamide
PubChem CID8641811
Molecular FormulaC21H29N4O3S+
Molecular Weight417.56 g/mol
Exact Mass417.20
IUPAC Name(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]sulfanylpropanamide
SMILESCc1cc(NC(=O)[C@H](C)SCC(=O)N2CC[NH+](Cc3ccccc3C)CC2)no1
InChIInChI=1S/C21H28N4O3S/c1-15-6-4-5-7-18(15)13-24-8-10-25(11-9-24)20(26)14-29-17(3)21(27)22-19-12-16(2)28-23-19/h4-7,12,17H,8-11,13-14H2,1-3H3,(H,22,23,27)/p+1/t17-/m0/s1
InChIKeyFSMPYODPSDAATB-KRWDZBQOSA-O
XLogP1.28
TPSA79.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpropanamide
CID 9152457
(2S)-2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 31468642
2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 43002731
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
(2R)-2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 9371844
2-[2-[4-(ethylaminomethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide;hydrochloride
CID 119648218
2-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 55904445
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
(2R)-2-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 40600148
(2R)-2-[2-(2,2-dimethylpyrrolidin-1-yl)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 95145534
N-(4-methylphenyl)-2-[(2R)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-oxopropan-2-yl]sulfanylacetamide
CID 8641831

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]sulfanylpropanamide?
The IUPAC name of (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) is (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-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)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]sulfanylpropanamide is Cc1cc(NC(=O)[C@H](C)SCC(=O)N2CC[NH+](Cc3ccccc3C)CC2)no1.
What is the InChIKey of (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]sulfanylpropanamide?
The InChIKey is FSMPYODPSDAATB-KRWDZBQOSA-O. The full InChI is InChI=1S/C21H28N4O3S/c1-15-6-4-5-7-18(15)13-24-8-10-25(11-9-24)20(26)14-29-17(3)21(27)22-19-12-16(2)28-23-19/h4-7,12,17H,8-11,13-14H2,1-3H3,(H,22,23,27)/p+1/t17-/m0/s1.
What are the key properties of (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]sulfanylpropanamide?
(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]sulfanylpropanamide has a molecular weight of 417.56 g/mol, XLogP of 1.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]sulfanylpropanamide is sourced from PubChem (CID 8641811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).