N-[5-[(5Z,7E)-5,8-diamino-8-[(2-pyridin-2-ylacetyl)amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide

C25H29N7O2S — CID 144640994

IUPACN-[5-[(5Z,7E)-5,8-diamino-8-[(2-pyridin-2-ylacetyl)amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
SMILESN/C(=C\C=C(/N)NC(=O)Cc1ccccn1)CCCCc1nnc(NC(=O)Cc2ccccc2)s1
InChIInChI=1S/C25H29N7O2S/c26-19(13-14-21(27)29-23(34)17-20-11-6-7-15-28-20)10-4-5-12-24-31-32-25(35-24)30-22(33)16-18-8-2-1-3-9-18/h1-3,6-9,11,13-15H,4-5,10,12,16-17,26-27H2,(H,29,34)(H,30,32,33)/b19-13-,21-14+
InChIKeyZJHJVDWMMMKIEQ-GRDMYJHDSA-N
MW491.62 g/mol
LogP2.83
Rot. Bonds12

About N-[5-[(5Z,7E)-5,8-diamino-8-[(2-pyridin-2-ylacetyl)amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide

N-[5-[(5Z,7E)-5,8-diamino-8-[(2-pyridin-2-ylacetyl)amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (PubChem CID 144640994) has the molecular formula C25H29N7O2S and a molecular weight of 491.62 g/mol. Its IUPAC name is N-[5-[(5Z,7E)-5,8-diamino-8-[(2-pyridin-2-ylacetyl)amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[5-[(5Z,7E)-5,8-diamino-8-[(2-pyridin-2-ylacetyl)amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
PubChem CID144640994
Molecular FormulaC25H29N7O2S
Molecular Weight491.62 g/mol
Exact Mass491.21
IUPAC NameN-[5-[(5Z,7E)-5,8-diamino-8-[(2-pyridin-2-ylacetyl)amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
SMILESN/C(=C\C=C(/N)NC(=O)Cc1ccccn1)CCCCc1nnc(NC(=O)Cc2ccccc2)s1
InChIInChI=1S/C25H29N7O2S/c26-19(13-14-21(27)29-23(34)17-20-11-6-7-15-28-20)10-4-5-12-24-31-32-25(35-24)30-22(33)16-18-8-2-1-3-9-18/h1-3,6-9,11,13-15H,4-5,10,12,16-17,26-27H2,(H,29,34)(H,30,32,33)/b19-13-,21-14+
InChIKeyZJHJVDWMMMKIEQ-GRDMYJHDSA-N
XLogP2.83
TPSA148.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 52.83
H-Bond Donors ≤ 54
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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Related Compounds

N-[5-[(5Z,7E)-5,8-diamino-8-[[2-(2-chlorophenyl)acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 144641055
N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-hydroxy-5-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide
CID 144629969
N-[(1E,3Z)-1,4-diamino-8-[5-[[2-(3-ethylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-phenylacetamide
CID 145168258
N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[2-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 145168262
N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-(butylsulfonylmethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-phenylacetamide
CID 74982818
N-[(1E,3Z)-1,4-diamino-5-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]penta-1,3-dienyl]-2-phenylacetamide
CID 146202105
N-[5-[(5Z,7E)-5,8-diamino-8-[[2-(3-chlorophenyl)acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 144641034
2-phenyl-N-[5-[5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 74982401
N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 139499369
N-[(1E,3Z)-1,4-diamino-8-[5-[[2-(3-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 139499556
N-[(1E,3Z)-1,4-diamino-8-[5-[(2-pyrazol-1-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 144629998
2-pyridin-2-yl-N-[5-[2-[2-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfinyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 74767870

Frequently Asked Questions

What is the IUPAC name of N-[5-[(5Z,7E)-5,8-diamino-8-[(2-pyridin-2-ylacetyl)amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?
The IUPAC name of N-[5-[(5Z,7E)-5,8-diamino-8-[(2-pyridin-2-ylacetyl)amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (CID 144640994) is N-[5-[(5Z,7E)-5,8-diamino-8-[(2-pyridin-2-ylacetyl)amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide.
What is the SMILES notation for N-[5-[(5Z,7E)-5,8-diamino-8-[(2-pyridin-2-ylacetyl)amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?
The canonical SMILES for N-[5-[(5Z,7E)-5,8-diamino-8-[(2-pyridin-2-ylacetyl)amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide is N/C(=C\C=C(/N)NC(=O)Cc1ccccn1)CCCCc1nnc(NC(=O)Cc2ccccc2)s1.
What is the InChIKey of N-[5-[(5Z,7E)-5,8-diamino-8-[(2-pyridin-2-ylacetyl)amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?
The InChIKey is ZJHJVDWMMMKIEQ-GRDMYJHDSA-N. The full InChI is InChI=1S/C25H29N7O2S/c26-19(13-14-21(27)29-23(34)17-20-11-6-7-15-28-20)10-4-5-12-24-31-32-25(35-24)30-22(33)16-18-8-2-1-3-9-18/h1-3,6-9,11,13-15H,4-5,10,12,16-17,26-27H2,(H,29,34)(H,30,32,33)/b19-13-,21-14+.
What are the key properties of N-[5-[(5Z,7E)-5,8-diamino-8-[(2-pyridin-2-ylacetyl)amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?
N-[5-[(5Z,7E)-5,8-diamino-8-[(2-pyridin-2-ylacetyl)amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide has a molecular weight of 491.62 g/mol, XLogP of 2.83, 12 rotatable bonds, 4 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-[(2-pyridin-2-ylacetyl)amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide is sourced from PubChem (CID 144640994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).