(2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propylamino]-2-oxoethyl]sulfanylpropanamide

C23H33N5O3S — CID 98690909

IUPAC(2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propylamino]-2-oxoethyl]sulfanylpropanamide
SMILESCc1cc(NC(=O)[C@@H](C)SCC(=O)NCCCN2CCN(C)C[C@H]2c2ccccc2)no1
InChIInChI=1S/C23H33N5O3S/c1-17-14-21(26-31-17)25-23(30)18(2)32-16-22(29)24-10-7-11-28-13-12-27(3)15-20(28)19-8-5-4-6-9-19/h4-6,8-9,14,18,20H,7,10-13,15-16H2,1-3H3,(H,24,29)(H,25,26,30)/t18-,20+/m1/s1
InChIKeyXSMYXSITIWYMKE-QUCCMNQESA-N
MW459.62 g/mol
LogP2.54
Rot. Bonds10

About (2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propylamino]-2-oxoethyl]sulfanylpropanamide

(2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propylamino]-2-oxoethyl]sulfanylpropanamide (PubChem CID 98690909) has the molecular formula C23H33N5O3S and a molecular weight of 459.62 g/mol. Its IUPAC name is (2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propylamino]-2-oxoethyl]sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propylamino]-2-oxoethyl]sulfanylpropanamide
PubChem CID98690909
Molecular FormulaC23H33N5O3S
Molecular Weight459.62 g/mol
Exact Mass459.23
IUPAC Name(2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propylamino]-2-oxoethyl]sulfanylpropanamide
SMILESCc1cc(NC(=O)[C@@H](C)SCC(=O)NCCCN2CCN(C)C[C@H]2c2ccccc2)no1
InChIInChI=1S/C23H33N5O3S/c1-17-14-21(26-31-17)25-23(30)18(2)32-16-22(29)24-10-7-11-28-13-12-27(3)15-20(28)19-8-5-4-6-9-19/h4-6,8-9,14,18,20H,7,10-13,15-16H2,1-3H3,(H,24,29)(H,25,26,30)/t18-,20+/m1/s1
InChIKeyXSMYXSITIWYMKE-QUCCMNQESA-N
XLogP2.54
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propylamino]-2-oxoethyl]sulfanylpropanamide with MolForge

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Related Compounds

2-[2-[3-(methylamino)propylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 119434077
N-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-[2-(4-phenylpiperazin-1-yl)ethylamino]ethyl]sulfanylpropanamide
CID 43066957
N-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-(2-phenylhydrazinyl)ethyl]sulfanylpropanamide
CID 78774726
(2R)-2-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 40600148
2-[2-[2-(ethylamino)ethylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 119509355
2-[2-[(2-amino-2-phenylethyl)amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 119529575
2-[2-[4-(4-fluorophenoxy)butylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 43060840
N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-(6-methyl-3-pyridinyl)acetamide
CID 55939655
(2R)-N-[3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propyl]-2-phenylbutanamide
CID 124813932
N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-2-oxoethyl]sulfanylpropanamide
CID 55395035
N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]sulfanylpropanamide
CID 134056503
2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 17408045

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propylamino]-2-oxoethyl]sulfanylpropanamide?
The IUPAC name of (2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propylamino]-2-oxoethyl]sulfanylpropanamide (CID 98690909) is (2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propylamino]-2-oxoethyl]sulfanylpropanamide.
What is the SMILES notation for (2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propylamino]-2-oxoethyl]sulfanylpropanamide?
The canonical SMILES for (2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propylamino]-2-oxoethyl]sulfanylpropanamide is Cc1cc(NC(=O)[C@@H](C)SCC(=O)NCCCN2CCN(C)C[C@H]2c2ccccc2)no1.
What is the InChIKey of (2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propylamino]-2-oxoethyl]sulfanylpropanamide?
The InChIKey is XSMYXSITIWYMKE-QUCCMNQESA-N. The full InChI is InChI=1S/C23H33N5O3S/c1-17-14-21(26-31-17)25-23(30)18(2)32-16-22(29)24-10-7-11-28-13-12-27(3)15-20(28)19-8-5-4-6-9-19/h4-6,8-9,14,18,20H,7,10-13,15-16H2,1-3H3,(H,24,29)(H,25,26,30)/t18-,20+/m1/s1.
What are the key properties of (2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propylamino]-2-oxoethyl]sulfanylpropanamide?
(2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propylamino]-2-oxoethyl]sulfanylpropanamide has a molecular weight of 459.62 g/mol, XLogP of 2.54, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propylamino]-2-oxoethyl]sulfanylpropanamide is sourced from PubChem (CID 98690909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).