N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-(3,4-dihydropyridin-2-yl)acetamide

C26H29F4N7O3S — CID 166971957

IUPACN-[5-[(5Z,7E)-5,8-diamino-8-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-(3,4-dihydropyridin-2-yl)acetamide
SMILESN/C(=C\C=C(/N)NC(=O)Cc1cc(OC(F)(F)F)ccc1F)CCCCc1nnc(NC(=O)CC2=NC=CCC2)s1
InChIInChI=1S/C26H29F4N7O3S/c27-20-10-9-19(40-26(28,29)30)13-16(20)14-22(38)34-21(32)11-8-17(31)5-1-2-7-24-36-37-25(41-24)35-23(39)15-18-6-3-4-12-33-18/h4,8-13H,1-3,5-7,14-15,31-32H2,(H,34,38)(H,35,37,39)/b17-8-,21-11+
InChIKeyGRMMLFPBUBHIKT-HKISXBFXSA-N
MW595.62 g/mol
LogP4.37
Rot. Bonds13

About N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-(3,4-dihydropyridin-2-yl)acetamide

N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-(3,4-dihydropyridin-2-yl)acetamide (PubChem CID 166971957) has the molecular formula C26H29F4N7O3S and a molecular weight of 595.62 g/mol. Its IUPAC name is N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-(3,4-dihydropyridin-2-yl)acetamide.

Molecular Properties

Compound NameN-[5-[(5Z,7E)-5,8-diamino-8-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-(3,4-dihydropyridin-2-yl)acetamide
PubChem CID166971957
Molecular FormulaC26H29F4N7O3S
Molecular Weight595.62 g/mol
Exact Mass595.20
IUPAC NameN-[5-[(5Z,7E)-5,8-diamino-8-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-(3,4-dihydropyridin-2-yl)acetamide
SMILESN/C(=C\C=C(/N)NC(=O)Cc1cc(OC(F)(F)F)ccc1F)CCCCc1nnc(NC(=O)CC2=NC=CCC2)s1
InChIInChI=1S/C26H29F4N7O3S/c27-20-10-9-19(40-26(28,29)30)13-16(20)14-22(38)34-21(32)11-8-17(31)5-1-2-7-24-36-37-25(41-24)35-23(39)15-18-6-3-4-12-33-18/h4,8-13H,1-3,5-7,14-15,31-32H2,(H,34,38)(H,35,37,39)/b17-8-,21-11+
InChIKeyGRMMLFPBUBHIKT-HKISXBFXSA-N
XLogP4.37
TPSA157.61 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.62
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-(3,4-dihydropyridin-2-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-(3,4-dihydropyridin-2-yl)acetamide?
The IUPAC name of N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-(3,4-dihydropyridin-2-yl)acetamide (CID 166971957) is N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-(3,4-dihydropyridin-2-yl)acetamide.
What is the SMILES notation for N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-(3,4-dihydropyridin-2-yl)acetamide?
The canonical SMILES for N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-(3,4-dihydropyridin-2-yl)acetamide is N/C(=C\C=C(/N)NC(=O)Cc1cc(OC(F)(F)F)ccc1F)CCCCc1nnc(NC(=O)CC2=NC=CCC2)s1.
What is the InChIKey of N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-(3,4-dihydropyridin-2-yl)acetamide?
The InChIKey is GRMMLFPBUBHIKT-HKISXBFXSA-N. The full InChI is InChI=1S/C26H29F4N7O3S/c27-20-10-9-19(40-26(28,29)30)13-16(20)14-22(38)34-21(32)11-8-17(31)5-1-2-7-24-36-37-25(41-24)35-23(39)15-18-6-3-4-12-33-18/h4,8-13H,1-3,5-7,14-15,31-32H2,(H,34,38)(H,35,37,39)/b17-8-,21-11+.
What are the key properties of N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-(3,4-dihydropyridin-2-yl)acetamide?
N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-(3,4-dihydropyridin-2-yl)acetamide has a molecular weight of 595.62 g/mol, XLogP of 4.37, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-(3,4-dihydropyridin-2-yl)acetamide is sourced from PubChem (CID 166971957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).