ethyl 5-chloro-1,3,4-thiadiazole-2-carboxylate;ethyl 5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,3,4-thiadiazole-2-carboxylate;2-methoxy-4-(4-methylpiperazin-1-yl)aniline

C34H47ClN10O6S2 — CID 159029884

IUPACethyl 5-chloro-1,3,4-thiadiazole-2-carboxylate;ethyl 5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,3,4-thiadiazole-2-carboxylate;2-methoxy-4-(4-methylpiperazin-1-yl)aniline
SMILESCCOC(=O)c1nnc(Cl)s1.CCOC(=O)c1nnc(Nc2ccc(N3CCN(C)CC3)cc2OC)s1.COc1cc(N2CCN(C)CC2)ccc1N
InChIInChI=1S/C17H23N5O3S.C12H19N3O.C5H5ClN2O2S/c1-4-25-16(23)15-19-20-17(26-15)18-13-6-5-12(11-14(13)24-3)22-9-7-21(2)8-10-22;1-14-5-7-15(8-6-14)10-3-4-11(13)12(9-10)16-2;1-2-10-4(9)3-7-8-5(6)11-3/h5-6,11H,4,7-10H2,1-3H3,(H,18,20);3-4,9H,5-8,13H2,1-2H3;2H2,1H3
InChIKeyJUTCGIRHCHNOJR-UHFFFAOYSA-N
MW791.40 g/mol
LogP4.62
Rot. Bonds10

About ethyl 5-chloro-1,3,4-thiadiazole-2-carboxylate;ethyl 5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,3,4-thiadiazole-2-carboxylate;2-methoxy-4-(4-methylpiperazin-1-yl)aniline

ethyl 5-chloro-1,3,4-thiadiazole-2-carboxylate;ethyl 5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,3,4-thiadiazole-2-carboxylate;2-methoxy-4-(4-methylpiperazin-1-yl)aniline (PubChem CID 159029884) has the molecular formula C34H47ClN10O6S2 and a molecular weight of 791.40 g/mol. Its IUPAC name is ethyl 5-chloro-1,3,4-thiadiazole-2-carboxylate;ethyl 5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,3,4-thiadiazole-2-carboxylate;2-methoxy-4-(4-methylpiperazin-1-yl)aniline.

Molecular Properties

Compound Nameethyl 5-chloro-1,3,4-thiadiazole-2-carboxylate;ethyl 5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,3,4-thiadiazole-2-carboxylate;2-methoxy-4-(4-methylpiperazin-1-yl)aniline
PubChem CID159029884
Molecular FormulaC34H47ClN10O6S2
Molecular Weight791.40 g/mol
Exact Mass790.28
IUPAC Nameethyl 5-chloro-1,3,4-thiadiazole-2-carboxylate;ethyl 5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,3,4-thiadiazole-2-carboxylate;2-methoxy-4-(4-methylpiperazin-1-yl)aniline
SMILESCCOC(=O)c1nnc(Cl)s1.CCOC(=O)c1nnc(Nc2ccc(N3CCN(C)CC3)cc2OC)s1.COc1cc(N2CCN(C)CC2)ccc1N
InChIInChI=1S/C17H23N5O3S.C12H19N3O.C5H5ClN2O2S/c1-4-25-16(23)15-19-20-17(26-15)18-13-6-5-12(11-14(13)24-3)22-9-7-21(2)8-10-22;1-14-5-7-15(8-6-14)10-3-4-11(13)12(9-10)16-2;1-2-10-4(9)3-7-8-5(6)11-3/h5-6,11H,4,7-10H2,1-3H3,(H,18,20);3-4,9H,5-8,13H2,1-2H3;2H2,1H3
InChIKeyJUTCGIRHCHNOJR-UHFFFAOYSA-N
XLogP4.62
TPSA173.63 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.40
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze ethyl 5-chloro-1,3,4-thiadiazole-2-carboxylate;ethyl 5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,3,4-thiadiazole-2-carboxylate;2-methoxy-4-(4-methylpiperazin-1-yl)aniline with MolForge

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Related Compounds

ethyl 5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxylate
CID 66678298
methyl 2-methoxy-4-(4-methylpiperazin-1-yl)benzoate
CID 66996253
N-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-methyl-1,3-thiazol-5-yl]oxy]phenyl]prop-2-enamide
CID 88911926
2-[4-(4-amino-3-methoxyphenyl)piperazin-1-yl]-N,N-dimethylacetamide
CID 89069998
5-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,2,4-triazole-1-carboxamide
CID 57395207
1-(3,4-dimethoxyphenyl)-4-methylpiperazine
CID 21363782
2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;tris(2,2,2-trifluoroacetic acid)
CID 86677522
1-(4-chloro-3-methoxyphenyl)-4-methylpiperazine
CID 143061679
2-methoxyethyl 4-(4-amino-3-methoxyphenyl)piperazine-1-carboxylate
CID 89069999
1-(4-amino-3-methoxyphenyl)-4-(4-methylpiperazin-1-yl)piperidin-4-ol
CID 145320418
2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;molecular hydrogen
CID 144787336
8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide
CID 56644814

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-1,3,4-thiadiazole-2-carboxylate;ethyl 5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,3,4-thiadiazole-2-carboxylate;2-methoxy-4-(4-methylpiperazin-1-yl)aniline?
The IUPAC name of ethyl 5-chloro-1,3,4-thiadiazole-2-carboxylate;ethyl 5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,3,4-thiadiazole-2-carboxylate;2-methoxy-4-(4-methylpiperazin-1-yl)aniline (CID 159029884) is ethyl 5-chloro-1,3,4-thiadiazole-2-carboxylate;ethyl 5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,3,4-thiadiazole-2-carboxylate;2-methoxy-4-(4-methylpiperazin-1-yl)aniline.
What is the SMILES notation for ethyl 5-chloro-1,3,4-thiadiazole-2-carboxylate;ethyl 5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,3,4-thiadiazole-2-carboxylate;2-methoxy-4-(4-methylpiperazin-1-yl)aniline?
The canonical SMILES for ethyl 5-chloro-1,3,4-thiadiazole-2-carboxylate;ethyl 5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,3,4-thiadiazole-2-carboxylate;2-methoxy-4-(4-methylpiperazin-1-yl)aniline is CCOC(=O)c1nnc(Cl)s1.CCOC(=O)c1nnc(Nc2ccc(N3CCN(C)CC3)cc2OC)s1.COc1cc(N2CCN(C)CC2)ccc1N.
What is the InChIKey of ethyl 5-chloro-1,3,4-thiadiazole-2-carboxylate;ethyl 5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,3,4-thiadiazole-2-carboxylate;2-methoxy-4-(4-methylpiperazin-1-yl)aniline?
The InChIKey is JUTCGIRHCHNOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3S.C12H19N3O.C5H5ClN2O2S/c1-4-25-16(23)15-19-20-17(26-15)18-13-6-5-12(11-14(13)24-3)22-9-7-21(2)8-10-22;1-14-5-7-15(8-6-14)10-3-4-11(13)12(9-10)16-2;1-2-10-4(9)3-7-8-5(6)11-3/h5-6,11H,4,7-10H2,1-3H3,(H,18,20);3-4,9H,5-8,13H2,1-2H3;2H2,1H3.
What are the key properties of ethyl 5-chloro-1,3,4-thiadiazole-2-carboxylate;ethyl 5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,3,4-thiadiazole-2-carboxylate;2-methoxy-4-(4-methylpiperazin-1-yl)aniline?
ethyl 5-chloro-1,3,4-thiadiazole-2-carboxylate;ethyl 5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,3,4-thiadiazole-2-carboxylate;2-methoxy-4-(4-methylpiperazin-1-yl)aniline has a molecular weight of 791.40 g/mol, XLogP of 4.62, 10 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-1,3,4-thiadiazole-2-carboxylate;ethyl 5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,3,4-thiadiazole-2-carboxylate;2-methoxy-4-(4-methylpiperazin-1-yl)aniline is sourced from PubChem (CID 159029884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).