N-[[6-[2-[(3Z,5E)-5-[5-(aminomethyl)-3-methoxy-2-pyridinyl]-7-iminoocta-3,5-dienyl]-4-pyridinyl]-5-methoxy-3-pyridinyl]methyl]-5-(1,7-naphthyridin-6-yl)-1,2,4-thiadiazol-3-amine

C37H36N10O2S — CID 129033268

IUPACN-[[6-[2-[(3Z,5E)-5-[5-(aminomethyl)-3-methoxy-2-pyridinyl]-7-iminoocta-3,5-dienyl]-4-pyridinyl]-5-methoxy-3-pyridinyl]methyl]-5-(1,7-naphthyridin-6-yl)-1,2,4-thiadiazol-3-amine
SMILES[H]/N=C(C)\C=C(/C=C\CCc1cc(-c2ncc(CNc3nsc(-c4cc5cccnc5cn4)n3)cc2OC)ccn1)c1ncc(CN)cc1OC
InChIInChI=1S/C37H36N10O2S/c1-23(39)13-27(34-32(48-2)14-24(18-38)19-43-34)7-4-5-9-29-16-28(10-12-40-29)35-33(49-3)15-25(20-44-35)21-45-37-46-36(50-47-37)30-17-26-8-6-11-41-31(26)22-42-30/h4,6-8,10-17,19-20,22,39H,5,9,18,21,38H2,1-3H3,(H,45,47)/b7-4-,27-13+,39-23-
InChIKeyUZLRETDVJVCBII-HHVFVTRJSA-N
MW684.83 g/mol
LogP6.70
Rot. Bonds14

About N-[[6-[2-[(3Z,5E)-5-[5-(aminomethyl)-3-methoxy-2-pyridinyl]-7-iminoocta-3,5-dienyl]-4-pyridinyl]-5-methoxy-3-pyridinyl]methyl]-5-(1,7-naphthyridin-6-yl)-1,2,4-thiadiazol-3-amine

N-[[6-[2-[(3Z,5E)-5-[5-(aminomethyl)-3-methoxy-2-pyridinyl]-7-iminoocta-3,5-dienyl]-4-pyridinyl]-5-methoxy-3-pyridinyl]methyl]-5-(1,7-naphthyridin-6-yl)-1,2,4-thiadiazol-3-amine (PubChem CID 129033268) has the molecular formula C37H36N10O2S and a molecular weight of 684.83 g/mol. Its IUPAC name is N-[[6-[2-[(3Z,5E)-5-[5-(aminomethyl)-3-methoxy-2-pyridinyl]-7-iminoocta-3,5-dienyl]-4-pyridinyl]-5-methoxy-3-pyridinyl]methyl]-5-(1,7-naphthyridin-6-yl)-1,2,4-thiadiazol-3-amine.

Molecular Properties

Compound NameN-[[6-[2-[(3Z,5E)-5-[5-(aminomethyl)-3-methoxy-2-pyridinyl]-7-iminoocta-3,5-dienyl]-4-pyridinyl]-5-methoxy-3-pyridinyl]methyl]-5-(1,7-naphthyridin-6-yl)-1,2,4-thiadiazol-3-amine
PubChem CID129033268
Molecular FormulaC37H36N10O2S
Molecular Weight684.83 g/mol
Exact Mass684.27
IUPAC NameN-[[6-[2-[(3Z,5E)-5-[5-(aminomethyl)-3-methoxy-2-pyridinyl]-7-iminoocta-3,5-dienyl]-4-pyridinyl]-5-methoxy-3-pyridinyl]methyl]-5-(1,7-naphthyridin-6-yl)-1,2,4-thiadiazol-3-amine
SMILES[H]/N=C(C)\C=C(/C=C\CCc1cc(-c2ncc(CNc3nsc(-c4cc5cccnc5cn4)n3)cc2OC)ccn1)c1ncc(CN)cc1OC
InChIInChI=1S/C37H36N10O2S/c1-23(39)13-27(34-32(48-2)14-24(18-38)19-43-34)7-4-5-9-29-16-28(10-12-40-29)35-33(49-3)15-25(20-44-35)21-45-37-46-36(50-47-37)30-17-26-8-6-11-41-31(26)22-42-30/h4,6-8,10-17,19-20,22,39H,5,9,18,21,38H2,1-3H3,(H,45,47)/b7-4-,27-13+,39-23-
InChIKeyUZLRETDVJVCBII-HHVFVTRJSA-N
XLogP6.70
TPSA170.59 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.83
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[[6-[2-[(3Z,5E)-5-[5-(aminomethyl)-3-methoxy-2-pyridinyl]-7-iminoocta-3,5-dienyl]-4-pyridinyl]-5-methoxy-3-pyridinyl]methyl]-5-(1,7-naphthyridin-6-yl)-1,2,4-thiadiazol-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[6-[2-[(3Z,5E)-5-[5-(aminomethyl)-3-methoxy-2-pyridinyl]-7-iminoocta-3,5-dienyl]-4-pyridinyl]-5-methoxy-3-pyridinyl]methyl]-5-(1,7-naphthyridin-6-yl)-1,2,4-thiadiazol-3-amine?
The IUPAC name of N-[[6-[2-[(3Z,5E)-5-[5-(aminomethyl)-3-methoxy-2-pyridinyl]-7-iminoocta-3,5-dienyl]-4-pyridinyl]-5-methoxy-3-pyridinyl]methyl]-5-(1,7-naphthyridin-6-yl)-1,2,4-thiadiazol-3-amine (CID 129033268) is N-[[6-[2-[(3Z,5E)-5-[5-(aminomethyl)-3-methoxy-2-pyridinyl]-7-iminoocta-3,5-dienyl]-4-pyridinyl]-5-methoxy-3-pyridinyl]methyl]-5-(1,7-naphthyridin-6-yl)-1,2,4-thiadiazol-3-amine.
What is the SMILES notation for N-[[6-[2-[(3Z,5E)-5-[5-(aminomethyl)-3-methoxy-2-pyridinyl]-7-iminoocta-3,5-dienyl]-4-pyridinyl]-5-methoxy-3-pyridinyl]methyl]-5-(1,7-naphthyridin-6-yl)-1,2,4-thiadiazol-3-amine?
The canonical SMILES for N-[[6-[2-[(3Z,5E)-5-[5-(aminomethyl)-3-methoxy-2-pyridinyl]-7-iminoocta-3,5-dienyl]-4-pyridinyl]-5-methoxy-3-pyridinyl]methyl]-5-(1,7-naphthyridin-6-yl)-1,2,4-thiadiazol-3-amine is [H]/N=C(C)\C=C(/C=C\CCc1cc(-c2ncc(CNc3nsc(-c4cc5cccnc5cn4)n3)cc2OC)ccn1)c1ncc(CN)cc1OC.
What is the InChIKey of N-[[6-[2-[(3Z,5E)-5-[5-(aminomethyl)-3-methoxy-2-pyridinyl]-7-iminoocta-3,5-dienyl]-4-pyridinyl]-5-methoxy-3-pyridinyl]methyl]-5-(1,7-naphthyridin-6-yl)-1,2,4-thiadiazol-3-amine?
The InChIKey is UZLRETDVJVCBII-HHVFVTRJSA-N. The full InChI is InChI=1S/C37H36N10O2S/c1-23(39)13-27(34-32(48-2)14-24(18-38)19-43-34)7-4-5-9-29-16-28(10-12-40-29)35-33(49-3)15-25(20-44-35)21-45-37-46-36(50-47-37)30-17-26-8-6-11-41-31(26)22-42-30/h4,6-8,10-17,19-20,22,39H,5,9,18,21,38H2,1-3H3,(H,45,47)/b7-4-,27-13+,39-23-.
What are the key properties of N-[[6-[2-[(3Z,5E)-5-[5-(aminomethyl)-3-methoxy-2-pyridinyl]-7-iminoocta-3,5-dienyl]-4-pyridinyl]-5-methoxy-3-pyridinyl]methyl]-5-(1,7-naphthyridin-6-yl)-1,2,4-thiadiazol-3-amine?
N-[[6-[2-[(3Z,5E)-5-[5-(aminomethyl)-3-methoxy-2-pyridinyl]-7-iminoocta-3,5-dienyl]-4-pyridinyl]-5-methoxy-3-pyridinyl]methyl]-5-(1,7-naphthyridin-6-yl)-1,2,4-thiadiazol-3-amine has a molecular weight of 684.83 g/mol, XLogP of 6.70, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[2-[(3Z,5E)-5-[5-(aminomethyl)-3-methoxy-2-pyridinyl]-7-iminoocta-3,5-dienyl]-4-pyridinyl]-5-methoxy-3-pyridinyl]methyl]-5-(1,7-naphthyridin-6-yl)-1,2,4-thiadiazol-3-amine is sourced from PubChem (CID 129033268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).