(3Z,5Z)-N-[5-[2-[2-[5-[(2-cyclohexa-1,5-dien-1-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-3-ethenyl-N-methylhepta-3,5-dienamide

C26H32N6O2S3 — CID 134403064

IUPAC(3Z,5Z)-N-[5-[2-[2-[5-[(2-cyclohexa-1,5-dien-1-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-3-ethenyl-N-methylhepta-3,5-dienamide
SMILESC=C/C(=C\C=C/C)CC(=O)N(C)c1nnc(CCSCCc2nnc(NC(=O)CC3=CCCC=C3)s2)s1
InChIInChI=1S/C26H32N6O2S3/c1-4-6-10-19(5-2)18-24(34)32(3)26-31-29-23(37-26)14-16-35-15-13-22-28-30-25(36-22)27-21(33)17-20-11-8-7-9-12-20/h4-6,8,10-12H,2,7,9,13-18H2,1,3H3,(H,27,30,33)/b6-4-,19-10+
InChIKeyWSBQQMUHTCEKQP-NSFRZYPPSA-N
MW556.78 g/mol
LogP5.55
Rot. Bonds14

About (3Z,5Z)-N-[5-[2-[2-[5-[(2-cyclohexa-1,5-dien-1-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-3-ethenyl-N-methylhepta-3,5-dienamide

(3Z,5Z)-N-[5-[2-[2-[5-[(2-cyclohexa-1,5-dien-1-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-3-ethenyl-N-methylhepta-3,5-dienamide (PubChem CID 134403064) has the molecular formula C26H32N6O2S3 and a molecular weight of 556.78 g/mol. Its IUPAC name is (3Z,5Z)-N-[5-[2-[2-[5-[(2-cyclohexa-1,5-dien-1-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-3-ethenyl-N-methylhepta-3,5-dienamide.

Molecular Properties

Compound Name(3Z,5Z)-N-[5-[2-[2-[5-[(2-cyclohexa-1,5-dien-1-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-3-ethenyl-N-methylhepta-3,5-dienamide
PubChem CID134403064
Molecular FormulaC26H32N6O2S3
Molecular Weight556.78 g/mol
Exact Mass556.17
IUPAC Name(3Z,5Z)-N-[5-[2-[2-[5-[(2-cyclohexa-1,5-dien-1-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-3-ethenyl-N-methylhepta-3,5-dienamide
SMILESC=C/C(=C\C=C/C)CC(=O)N(C)c1nnc(CCSCCc2nnc(NC(=O)CC3=CCCC=C3)s2)s1
InChIInChI=1S/C26H32N6O2S3/c1-4-6-10-19(5-2)18-24(34)32(3)26-31-29-23(37-26)14-16-35-15-13-22-28-30-25(36-22)27-21(33)17-20-11-8-7-9-12-20/h4-6,8,10-12H,2,7,9,13-18H2,1,3H3,(H,27,30,33)/b6-4-,19-10+
InChIKeyWSBQQMUHTCEKQP-NSFRZYPPSA-N
XLogP5.55
TPSA100.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.78
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3Z,5Z)-N-[5-[2-[2-[5-[(2-cyclohexa-1,5-dien-1-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-3-ethenyl-N-methylhepta-3,5-dienamide with MolForge

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Related Compounds

(3Z,5Z)-3-ethenyl-N-[5-[2-[2-[5-[(2-formamido-3-methylbutanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide
CID 144641062
(3Z,5Z)-3-ethenyl-N-[5-[5-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide
CID 135188595
N-[5-[2-[2-[5-(pentanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]pentanamide
CID 3881316
2-cyclohexa-1,5-dien-1-yl-N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-(2-hydroxy-2-methylpropyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]acetamide
CID 139499592
[5-[2-[2-[5-(carbamoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]urea
CID 139565239
2-methyl-N-[5-[2-[2-[5-(2-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 74982466
N-[5-[2-[2-[5-[[2-[6-(hydroxymethyl)-3-methylcyclohexa-1,5-dien-1-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-[2-(hydroxymethyl)phenyl]acetamide
CID 145168285
N-[5-[4-[5-[acetyl(methyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-[3-(methylaminomethyl)phenyl]acetamide
CID 134302502
3-morpholin-4-ylpropyl [(2-phenylacetyl)-[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]methyl carbonate
CID 74982410
1-(3-cyclohexa-1,5-dien-1-ylpropyl)-3-[(3Z)-3-(dimethylaminomethylidene)pent-4-enyl]urea
CID 138460584
[2-oxo-1-phenyl-2-[[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]ethyl] acetate
CID 123347747
N-[5-[2-[2-(5-formamido-1,3,4-thiadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-(furan-2-yl)acetamide
CID 144922039

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-N-[5-[2-[2-[5-[(2-cyclohexa-1,5-dien-1-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-3-ethenyl-N-methylhepta-3,5-dienamide?
The IUPAC name of (3Z,5Z)-N-[5-[2-[2-[5-[(2-cyclohexa-1,5-dien-1-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-3-ethenyl-N-methylhepta-3,5-dienamide (CID 134403064) is (3Z,5Z)-N-[5-[2-[2-[5-[(2-cyclohexa-1,5-dien-1-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-3-ethenyl-N-methylhepta-3,5-dienamide.
What is the SMILES notation for (3Z,5Z)-N-[5-[2-[2-[5-[(2-cyclohexa-1,5-dien-1-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-3-ethenyl-N-methylhepta-3,5-dienamide?
The canonical SMILES for (3Z,5Z)-N-[5-[2-[2-[5-[(2-cyclohexa-1,5-dien-1-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-3-ethenyl-N-methylhepta-3,5-dienamide is C=C/C(=C\C=C/C)CC(=O)N(C)c1nnc(CCSCCc2nnc(NC(=O)CC3=CCCC=C3)s2)s1.
What is the InChIKey of (3Z,5Z)-N-[5-[2-[2-[5-[(2-cyclohexa-1,5-dien-1-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-3-ethenyl-N-methylhepta-3,5-dienamide?
The InChIKey is WSBQQMUHTCEKQP-NSFRZYPPSA-N. The full InChI is InChI=1S/C26H32N6O2S3/c1-4-6-10-19(5-2)18-24(34)32(3)26-31-29-23(37-26)14-16-35-15-13-22-28-30-25(36-22)27-21(33)17-20-11-8-7-9-12-20/h4-6,8,10-12H,2,7,9,13-18H2,1,3H3,(H,27,30,33)/b6-4-,19-10+.
What are the key properties of (3Z,5Z)-N-[5-[2-[2-[5-[(2-cyclohexa-1,5-dien-1-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-3-ethenyl-N-methylhepta-3,5-dienamide?
(3Z,5Z)-N-[5-[2-[2-[5-[(2-cyclohexa-1,5-dien-1-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-3-ethenyl-N-methylhepta-3,5-dienamide has a molecular weight of 556.78 g/mol, XLogP of 5.55, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-N-[5-[2-[2-[5-[(2-cyclohexa-1,5-dien-1-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-3-ethenyl-N-methylhepta-3,5-dienamide is sourced from PubChem (CID 134403064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).