2-oxopropyl 3-[3-acetamido-N-butyl-4-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]anilino]propanoate

C22H30N6O4S2 — CID 90138073

IUPAC2-oxopropyl 3-[3-acetamido-N-butyl-4-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]anilino]propanoate
SMILESCCCCN(CCC(=O)OCC(C)=O)c1ccc(/N=N/c2nnc(SCC)s2)c(NC(C)=O)c1
InChIInChI=1S/C22H30N6O4S2/c1-5-7-11-28(12-10-20(31)32-14-15(3)29)17-8-9-18(19(13-17)23-16(4)30)24-25-21-26-27-22(34-21)33-6-2/h8-9,13H,5-7,10-12,14H2,1-4H3,(H,23,30)/b25-24+
InChIKeyKYKPGEPBNVVJTQ-OCOZRVBESA-N
MW506.65 g/mol
LogP5.15
Rot. Bonds14

About 2-oxopropyl 3-[3-acetamido-N-butyl-4-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]anilino]propanoate

2-oxopropyl 3-[3-acetamido-N-butyl-4-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]anilino]propanoate (PubChem CID 90138073) has the molecular formula C22H30N6O4S2 and a molecular weight of 506.65 g/mol. Its IUPAC name is 2-oxopropyl 3-[3-acetamido-N-butyl-4-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]anilino]propanoate.

Molecular Properties

Compound Name2-oxopropyl 3-[3-acetamido-N-butyl-4-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]anilino]propanoate
PubChem CID90138073
Molecular FormulaC22H30N6O4S2
Molecular Weight506.65 g/mol
Exact Mass506.18
IUPAC Name2-oxopropyl 3-[3-acetamido-N-butyl-4-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]anilino]propanoate
SMILESCCCCN(CCC(=O)OCC(C)=O)c1ccc(/N=N/c2nnc(SCC)s2)c(NC(C)=O)c1
InChIInChI=1S/C22H30N6O4S2/c1-5-7-11-28(12-10-20(31)32-14-15(3)29)17-8-9-18(19(13-17)23-16(4)30)24-25-21-26-27-22(34-21)33-6-2/h8-9,13H,5-7,10-12,14H2,1-4H3,(H,23,30)/b25-24+
InChIKeyKYKPGEPBNVVJTQ-OCOZRVBESA-N
XLogP5.15
TPSA126.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-oxopropyl 3-[3-acetamido-N-ethyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]propanoate
CID 59274261
N-[5-[butan-2-yl(3-oxopropyl)amino]-2-[[5-(isocyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide
CID 23390922
ethyl 4-[3-acetamido-4-[(5-tert-butyl-4-cyano-1H-pyrazol-3-yl)diazenyl]-N-octylanilino]butanoate
CID 135682075
N-[5-(dibutylamino)-2-methylphenyl]acetamide
CID 148976423
hexyl 2-[[5-[[2-methyl-4-(methylideneamino)phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 88874957
N-[5-(diethylamino)-2-[(2,4-dinitro-5-propoxyphenyl)diazenyl]phenyl]acetamide
CID 10994155
2-oxopropyl 3-[4-[(3-cyano-5-nitrothiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]propanoate
CID 90138070
N-[5-[1-(1-cyanoethoxy)propan-2-yl-ethylamino]-2-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]acetamide
CID 23215017
phenacyl 3-[3-acetamido-N-ethyl-4-[(4-methyl-2-oxochromen-7-yl)diazenyl]anilino]propanoate
CID 58875781
[2-acetamido-4-(dibutylamino)phenyl]sulfamic acid
CID 23382875
methyl 2-[[2-acetamido-4-[bis[2-(2-ethylhexoxy)ethyl]amino]phenyl]diazenyl]-5-chloro-1,3-benzothiazole-6-carboxylate
CID 90068672
N-[5-(diethylamino)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]acetamide
CID 3019660

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl 3-[3-acetamido-N-butyl-4-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]anilino]propanoate?
The IUPAC name of 2-oxopropyl 3-[3-acetamido-N-butyl-4-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]anilino]propanoate (CID 90138073) is 2-oxopropyl 3-[3-acetamido-N-butyl-4-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]anilino]propanoate.
What is the SMILES notation for 2-oxopropyl 3-[3-acetamido-N-butyl-4-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]anilino]propanoate?
The canonical SMILES for 2-oxopropyl 3-[3-acetamido-N-butyl-4-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]anilino]propanoate is CCCCN(CCC(=O)OCC(C)=O)c1ccc(/N=N/c2nnc(SCC)s2)c(NC(C)=O)c1.
What is the InChIKey of 2-oxopropyl 3-[3-acetamido-N-butyl-4-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]anilino]propanoate?
The InChIKey is KYKPGEPBNVVJTQ-OCOZRVBESA-N. The full InChI is InChI=1S/C22H30N6O4S2/c1-5-7-11-28(12-10-20(31)32-14-15(3)29)17-8-9-18(19(13-17)23-16(4)30)24-25-21-26-27-22(34-21)33-6-2/h8-9,13H,5-7,10-12,14H2,1-4H3,(H,23,30)/b25-24+.
What are the key properties of 2-oxopropyl 3-[3-acetamido-N-butyl-4-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]anilino]propanoate?
2-oxopropyl 3-[3-acetamido-N-butyl-4-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]anilino]propanoate has a molecular weight of 506.65 g/mol, XLogP of 5.15, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl 3-[3-acetamido-N-butyl-4-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]anilino]propanoate is sourced from PubChem (CID 90138073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).