1-N,4-N-bis[4-[5-(3,4-didodecoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]cyclohexane-1,4-dicarboxamide

C84H126N6O6S2 — CID 102232398

IUPAC1-N,4-N-bis[4-[5-(3,4-didodecoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]cyclohexane-1,4-dicarboxamide
SMILESCCCCCCCCCCCCOc1ccc(-c2nnc(-c3ccc(NC(=O)C4CCC(C(=O)Nc5ccc(-c6nnc(-c7ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c7)s6)cc5)CC4)cc3)s2)cc1OCCCCCCCCCCCC
InChIInChI=1S/C84H126N6O6S2/c1-5-9-13-17-21-25-29-33-37-41-61-93-75-59-53-71(65-77(75)95-63-43-39-35-31-27-23-19-15-11-7-3)83-89-87-81(97-83)69-49-55-73(56-50-69)85-79(91)67-45-47-68(48-46-67)80(92)86-74-57-51-70(52-58-74)82-88-90-84(98-82)72-54-60-76(94-62-42-38-34-30-26-22-18-14-10-6-2)78(66-72)96-64-44-40-36-32-28-24-20-16-12-8-4/h49-60,65-68H,5-48,61-64H2,1-4H3,(H,85,91)(H,86,92)
InChIKeyIYGMVJNPPALCNT-UHFFFAOYSA-N
MW1380.10 g/mol
LogP25.64
Rot. Bonds56

About 1-N,4-N-bis[4-[5-(3,4-didodecoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]cyclohexane-1,4-dicarboxamide

1-N,4-N-bis[4-[5-(3,4-didodecoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]cyclohexane-1,4-dicarboxamide (PubChem CID 102232398) has the molecular formula C84H126N6O6S2 and a molecular weight of 1380.10 g/mol. Its IUPAC name is 1-N,4-N-bis[4-[5-(3,4-didodecoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]cyclohexane-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis[4-[5-(3,4-didodecoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]cyclohexane-1,4-dicarboxamide
PubChem CID102232398
Molecular FormulaC84H126N6O6S2
Molecular Weight1380.10 g/mol
Exact Mass1378.92
IUPAC Name1-N,4-N-bis[4-[5-(3,4-didodecoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]cyclohexane-1,4-dicarboxamide
SMILESCCCCCCCCCCCCOc1ccc(-c2nnc(-c3ccc(NC(=O)C4CCC(C(=O)Nc5ccc(-c6nnc(-c7ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c7)s6)cc5)CC4)cc3)s2)cc1OCCCCCCCCCCCC
InChIInChI=1S/C84H126N6O6S2/c1-5-9-13-17-21-25-29-33-37-41-61-93-75-59-53-71(65-77(75)95-63-43-39-35-31-27-23-19-15-11-7-3)83-89-87-81(97-83)69-49-55-73(56-50-69)85-79(91)67-45-47-68(48-46-67)80(92)86-74-57-51-70(52-58-74)82-88-90-84(98-82)72-54-60-76(94-62-42-38-34-30-26-22-18-14-10-6-2)78(66-72)96-64-44-40-36-32-28-24-20-16-12-8-4/h49-60,65-68H,5-48,61-64H2,1-4H3,(H,85,91)(H,86,92)
InChIKeyIYGMVJNPPALCNT-UHFFFAOYSA-N
XLogP25.64
TPSA146.68 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds56
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001380.10
LogP ≤ 525.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[4-[5-(3,4-didodecoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]cyclohexane-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis[4-[5-(3,4-didodecoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]cyclohexane-1,4-dicarboxamide (CID 102232398) is 1-N,4-N-bis[4-[5-(3,4-didodecoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]cyclohexane-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis[4-[5-(3,4-didodecoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]cyclohexane-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis[4-[5-(3,4-didodecoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]cyclohexane-1,4-dicarboxamide is CCCCCCCCCCCCOc1ccc(-c2nnc(-c3ccc(NC(=O)C4CCC(C(=O)Nc5ccc(-c6nnc(-c7ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c7)s6)cc5)CC4)cc3)s2)cc1OCCCCCCCCCCCC.
What is the InChIKey of 1-N,4-N-bis[4-[5-(3,4-didodecoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]cyclohexane-1,4-dicarboxamide?
The InChIKey is IYGMVJNPPALCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H126N6O6S2/c1-5-9-13-17-21-25-29-33-37-41-61-93-75-59-53-71(65-77(75)95-63-43-39-35-31-27-23-19-15-11-7-3)83-89-87-81(97-83)69-49-55-73(56-50-69)85-79(91)67-45-47-68(48-46-67)80(92)86-74-57-51-70(52-58-74)82-88-90-84(98-82)72-54-60-76(94-62-42-38-34-30-26-22-18-14-10-6-2)78(66-72)96-64-44-40-36-32-28-24-20-16-12-8-4/h49-60,65-68H,5-48,61-64H2,1-4H3,(H,85,91)(H,86,92).
What are the key properties of 1-N,4-N-bis[4-[5-(3,4-didodecoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]cyclohexane-1,4-dicarboxamide?
1-N,4-N-bis[4-[5-(3,4-didodecoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]cyclohexane-1,4-dicarboxamide has a molecular weight of 1380.10 g/mol, XLogP of 25.64, 56 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[4-[5-(3,4-didodecoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]cyclohexane-1,4-dicarboxamide is sourced from PubChem (CID 102232398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).