N-[5-[(5Z,7E)-5,8-diamino-8-(methylamino)octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-(3,5-difluorophenyl)-2-hydroxyacetamide

C19H24F2N6O2S — CID 139499435

IUPACN-[5-[(5Z,7E)-5,8-diamino-8-(methylamino)octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-(3,5-difluorophenyl)-2-hydroxyacetamide
SMILESCN/C(N)=C/C=C(\N)CCCCc1nnc(NC(=O)C(O)c2cc(F)cc(F)c2)s1
InChIInChI=1S/C19H24F2N6O2S/c1-24-15(23)7-6-14(22)4-2-3-5-16-26-27-19(30-16)25-18(29)17(28)11-8-12(20)10-13(21)9-11/h6-10,17,24,28H,2-5,22-23H2,1H3,(H,25,27,29)/b14-6-,15-7+
InChIKeyMXPUTZVVADTNGO-GEMWTQJRSA-N
MW438.50 g/mol
LogP2.06
Rot. Bonds10

About N-[5-[(5Z,7E)-5,8-diamino-8-(methylamino)octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-(3,5-difluorophenyl)-2-hydroxyacetamide

N-[5-[(5Z,7E)-5,8-diamino-8-(methylamino)octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-(3,5-difluorophenyl)-2-hydroxyacetamide (PubChem CID 139499435) has the molecular formula C19H24F2N6O2S and a molecular weight of 438.50 g/mol. Its IUPAC name is N-[5-[(5Z,7E)-5,8-diamino-8-(methylamino)octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-(3,5-difluorophenyl)-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[5-[(5Z,7E)-5,8-diamino-8-(methylamino)octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-(3,5-difluorophenyl)-2-hydroxyacetamide
PubChem CID139499435
Molecular FormulaC19H24F2N6O2S
Molecular Weight438.50 g/mol
Exact Mass438.16
IUPAC NameN-[5-[(5Z,7E)-5,8-diamino-8-(methylamino)octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-(3,5-difluorophenyl)-2-hydroxyacetamide
SMILESCN/C(N)=C/C=C(\N)CCCCc1nnc(NC(=O)C(O)c2cc(F)cc(F)c2)s1
InChIInChI=1S/C19H24F2N6O2S/c1-24-15(23)7-6-14(22)4-2-3-5-16-26-27-19(30-16)25-18(29)17(28)11-8-12(20)10-13(21)9-11/h6-10,17,24,28H,2-5,22-23H2,1H3,(H,25,27,29)/b14-6-,15-7+
InChIKeyMXPUTZVVADTNGO-GEMWTQJRSA-N
XLogP2.06
TPSA139.18 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 52.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(5Z,7E)-5,8-diamino-8-(methylamino)octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-(3,5-difluorophenyl)-2-hydroxyacetamide?
The IUPAC name of N-[5-[(5Z,7E)-5,8-diamino-8-(methylamino)octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-(3,5-difluorophenyl)-2-hydroxyacetamide (CID 139499435) is N-[5-[(5Z,7E)-5,8-diamino-8-(methylamino)octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-(3,5-difluorophenyl)-2-hydroxyacetamide.
What is the SMILES notation for N-[5-[(5Z,7E)-5,8-diamino-8-(methylamino)octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-(3,5-difluorophenyl)-2-hydroxyacetamide?
The canonical SMILES for N-[5-[(5Z,7E)-5,8-diamino-8-(methylamino)octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-(3,5-difluorophenyl)-2-hydroxyacetamide is CN/C(N)=C/C=C(\N)CCCCc1nnc(NC(=O)C(O)c2cc(F)cc(F)c2)s1.
What is the InChIKey of N-[5-[(5Z,7E)-5,8-diamino-8-(methylamino)octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-(3,5-difluorophenyl)-2-hydroxyacetamide?
The InChIKey is MXPUTZVVADTNGO-GEMWTQJRSA-N. The full InChI is InChI=1S/C19H24F2N6O2S/c1-24-15(23)7-6-14(22)4-2-3-5-16-26-27-19(30-16)25-18(29)17(28)11-8-12(20)10-13(21)9-11/h6-10,17,24,28H,2-5,22-23H2,1H3,(H,25,27,29)/b14-6-,15-7+.
What are the key properties of N-[5-[(5Z,7E)-5,8-diamino-8-(methylamino)octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-(3,5-difluorophenyl)-2-hydroxyacetamide?
N-[5-[(5Z,7E)-5,8-diamino-8-(methylamino)octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-(3,5-difluorophenyl)-2-hydroxyacetamide has a molecular weight of 438.50 g/mol, XLogP of 2.06, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(5Z,7E)-5,8-diamino-8-(methylamino)octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-(3,5-difluorophenyl)-2-hydroxyacetamide is sourced from PubChem (CID 139499435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).