N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(methylamino)-6-oxopyran-2-carboxamide

C14H16N6O4S — CID 174342262

IUPACN-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(methylamino)-6-oxopyran-2-carboxamide
SMILESCNc1cc(C(=O)Nc2nnc(N=C(C)C=CN)s2)oc(=O)c1OC
InChIInChI=1S/C14H16N6O4S/c1-7(4-5-15)17-13-19-20-14(25-13)18-11(21)9-6-8(16-2)10(23-3)12(22)24-9/h4-6,16H,15H2,1-3H3,(H,18,20,21)
InChIKeyLGDJGUQKSIFAFM-UHFFFAOYSA-N
MW364.39 g/mol
LogP1.36
Rot. Bonds6

About N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(methylamino)-6-oxopyran-2-carboxamide

N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(methylamino)-6-oxopyran-2-carboxamide (PubChem CID 174342262) has the molecular formula C14H16N6O4S and a molecular weight of 364.39 g/mol. Its IUPAC name is N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(methylamino)-6-oxopyran-2-carboxamide.

Molecular Properties

Compound NameN-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(methylamino)-6-oxopyran-2-carboxamide
PubChem CID174342262
Molecular FormulaC14H16N6O4S
Molecular Weight364.39 g/mol
Exact Mass364.10
IUPAC NameN-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(methylamino)-6-oxopyran-2-carboxamide
SMILESCNc1cc(C(=O)Nc2nnc(N=C(C)C=CN)s2)oc(=O)c1OC
InChIInChI=1S/C14H16N6O4S/c1-7(4-5-15)17-13-19-20-14(25-13)18-11(21)9-6-8(16-2)10(23-3)12(22)24-9/h4-6,16H,15H2,1-3H3,(H,18,20,21)
InChIKeyLGDJGUQKSIFAFM-UHFFFAOYSA-N
XLogP1.36
TPSA144.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[5-[(E)-[(Z)-4-aminobut-3-en-2-ylidene]amino]-1,3,4-thiadiazol-2-yl]-5-methoxy-4-methyl-6-oxopyran-2-carboxamide;ethane;molecular hydrogen
CID 171819225
N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-[[3-(methoxymethyl)oxetan-3-yl]amino]-6-oxopyran-2-carboxamide
CID 174343742
N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-[[(1S,2R)-2-methoxycyclopentyl]amino]-6-oxopyran-2-carboxamide
CID 174342150
N-[5-[(E)-[(Z)-4-aminobut-3-en-2-ylidene]amino]-1,3,4-thiadiazol-2-yl]-4-(2-cyclopropyloxyethylamino)-5-methoxy-6-oxopyran-2-carboxamide
CID 171819191
N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-[[(2R)-1-methoxy-3-phenylpropan-2-yl]amino]-6-oxopyran-2-carboxamide
CID 174342912
CID 174343817
CID 174343817
N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-4-(4-hydroxypiperidin-1-yl)-5-methoxy-6-oxopyran-2-carboxamide
CID 174342750
N-[5-[(E)-[(Z)-4-aminobut-3-en-2-ylidene]amino]-1,3,4-thiadiazol-2-yl]-5-methoxy-6-oxo-4-(2-oxopiperidin-1-yl)pyran-2-carboxamide;molecular hydrogen
CID 171819155
N-[5-[(E)-[(Z)-4-aminobut-3-en-2-ylidene]amino]-1,3,4-thiadiazol-2-yl]-4-[3-[(1S,2R)-2-(2,2-difluoroethoxy)-2-methylcyclobutyl]propyl]-5-methoxy-6-oxopyran-2-carboxamide
CID 171819190
4-(1-bicyclo[1.1.1]pentanylamino)-N-[5-(1,3-diaminoprop-2-enylideneamino)-1,3,4-thiadiazol-2-yl]-5-(2-hydroxyethoxy)-6-oxopyran-2-carboxamide
CID 174343065
4-amino-N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-5-methoxy-3-[3-(methoxymethyl)oxolan-2-yl]-6-oxopyran-2-carboxamide
CID 174343816
N-[5-[(Z)-[(Z)-1,3-diaminoprop-2-enylidene]amino]-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-6-oxo-5-[(1S)-2-oxocyclohexyl]oxypyran-2-carboxamide
CID 172588566

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(methylamino)-6-oxopyran-2-carboxamide?
The IUPAC name of N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(methylamino)-6-oxopyran-2-carboxamide (CID 174342262) is N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(methylamino)-6-oxopyran-2-carboxamide.
What is the SMILES notation for N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(methylamino)-6-oxopyran-2-carboxamide?
The canonical SMILES for N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(methylamino)-6-oxopyran-2-carboxamide is CNc1cc(C(=O)Nc2nnc(N=C(C)C=CN)s2)oc(=O)c1OC.
What is the InChIKey of N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(methylamino)-6-oxopyran-2-carboxamide?
The InChIKey is LGDJGUQKSIFAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O4S/c1-7(4-5-15)17-13-19-20-14(25-13)18-11(21)9-6-8(16-2)10(23-3)12(22)24-9/h4-6,16H,15H2,1-3H3,(H,18,20,21).
What are the key properties of N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(methylamino)-6-oxopyran-2-carboxamide?
N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(methylamino)-6-oxopyran-2-carboxamide has a molecular weight of 364.39 g/mol, XLogP of 1.36, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(methylamino)-6-oxopyran-2-carboxamide is sourced from PubChem (CID 174342262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).