N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-2-oxoethyl]sulfanylpropanamide

C20H27N5O5S2 — CID 55395035

IUPACN-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-2-oxoethyl]sulfanylpropanamide
SMILESCc1cc(NC(=O)C(C)SCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)no1
InChIInChI=1S/C20H27N5O5S2/c1-14-12-18(23-30-14)22-20(27)15(2)31-13-19(26)21-16-4-6-17(7-5-16)32(28,29)25-10-8-24(3)9-11-25/h4-7,12,15H,8-11,13H2,1-3H3,(H,21,26)(H,22,23,27)
InChIKeyYQEOUWIKZMXJAZ-UHFFFAOYSA-N
MW481.60 g/mol
LogP1.62
Rot. Bonds8

About N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-2-oxoethyl]sulfanylpropanamide

N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-2-oxoethyl]sulfanylpropanamide (PubChem CID 55395035) has the molecular formula C20H27N5O5S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-2-oxoethyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-2-oxoethyl]sulfanylpropanamide
PubChem CID55395035
Molecular FormulaC20H27N5O5S2
Molecular Weight481.60 g/mol
Exact Mass481.15
IUPAC NameN-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-2-oxoethyl]sulfanylpropanamide
SMILESCc1cc(NC(=O)C(C)SCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)no1
InChIInChI=1S/C20H27N5O5S2/c1-14-12-18(23-30-14)22-20(27)15(2)31-13-19(26)21-16-4-6-17(7-5-16)32(28,29)25-10-8-24(3)9-11-25/h4-7,12,15H,8-11,13H2,1-3H3,(H,21,26)(H,22,23,27)
InChIKeyYQEOUWIKZMXJAZ-UHFFFAOYSA-N
XLogP1.62
TPSA124.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 7733721
2-[2-[4-[2-(dimethylamino)-2-oxoethoxy]anilino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 43061061
(2S)-2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 7935200
2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 17408045
2-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]sulfanylpropanoic acid
CID 2997890
(2R)-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 40714205
N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylpropanamide
CID 42999200
2-[2-(methoxyamino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 51074464
N-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-(2-phenylhydrazinyl)ethyl]sulfanylpropanamide
CID 78774726
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate
CID 7953523
N-[4-[(1S)-1-[[2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]ethyl]phenyl]cyclopropanecarboxamide
CID 34632388
(2R)-2-[2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 26873247

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-2-oxoethyl]sulfanylpropanamide?
The IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-2-oxoethyl]sulfanylpropanamide (CID 55395035) is N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-2-oxoethyl]sulfanylpropanamide.
What is the SMILES notation for N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-2-oxoethyl]sulfanylpropanamide?
The canonical SMILES for N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-2-oxoethyl]sulfanylpropanamide is Cc1cc(NC(=O)C(C)SCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)no1.
What is the InChIKey of N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-2-oxoethyl]sulfanylpropanamide?
The InChIKey is YQEOUWIKZMXJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O5S2/c1-14-12-18(23-30-14)22-20(27)15(2)31-13-19(26)21-16-4-6-17(7-5-16)32(28,29)25-10-8-24(3)9-11-25/h4-7,12,15H,8-11,13H2,1-3H3,(H,21,26)(H,22,23,27).
What are the key properties of N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-2-oxoethyl]sulfanylpropanamide?
N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-2-oxoethyl]sulfanylpropanamide has a molecular weight of 481.60 g/mol, XLogP of 1.62, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-2-oxoethyl]sulfanylpropanamide is sourced from PubChem (CID 55395035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).