ethyl 6-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate

C18H18N4O3S2 — CID 31536903

IUPACethyl 6-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(Sc2nnc(NCc3ccc(OC)cc3)s2)nc1
InChIInChI=1S/C18H18N4O3S2/c1-3-25-16(23)13-6-9-15(19-11-13)26-18-22-21-17(27-18)20-10-12-4-7-14(24-2)8-5-12/h4-9,11H,3,10H2,1-2H3,(H,20,21)
InChIKeyVRYCGDVOYSDPRE-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.88
Rot. Bonds8

About ethyl 6-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate

ethyl 6-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate (PubChem CID 31536903) has the molecular formula C18H18N4O3S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is ethyl 6-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate
PubChem CID31536903
Molecular FormulaC18H18N4O3S2
Molecular Weight402.50 g/mol
Exact Mass402.08
IUPAC Nameethyl 6-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(Sc2nnc(NCc3ccc(OC)cc3)s2)nc1
InChIInChI=1S/C18H18N4O3S2/c1-3-25-16(23)13-6-9-15(19-11-13)26-18-22-21-17(27-18)20-10-12-4-7-14(24-2)8-5-12/h4-9,11H,3,10H2,1-2H3,(H,20,21)
InChIKeyVRYCGDVOYSDPRE-UHFFFAOYSA-N
XLogP3.88
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 6-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 6-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate
CID 31536868
ethyl 6-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate
CID 31536327
ethyl 6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyridine-3-carboxylate
CID 103613540
N-[(4-ethylphenyl)methyl]-2-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 24522134
2-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 17423577
1-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 17455891
ethyl 4-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 24508275
N-[2-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]acetamide
CID 9476143
ethyl 4-[[3-[(4-methoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112951285
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2608166
N-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 24522158
N-cyclopropyl-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 37283614

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate (CID 31536903) is ethyl 6-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate is CCOC(=O)c1ccc(Sc2nnc(NCc3ccc(OC)cc3)s2)nc1.
What is the InChIKey of ethyl 6-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate?
The InChIKey is VRYCGDVOYSDPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S2/c1-3-25-16(23)13-6-9-15(19-11-13)26-18-22-21-17(27-18)20-10-12-4-7-14(24-2)8-5-12/h4-9,11H,3,10H2,1-2H3,(H,20,21).
What are the key properties of ethyl 6-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate?
ethyl 6-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate has a molecular weight of 402.50 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate is sourced from PubChem (CID 31536903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).