4-tert-butylbenzaldehyde;ethane;methyl 3-[4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]-2-(methylamino)propanoate

C39H53N3O4S — CID 144758643

IUPAC4-tert-butylbenzaldehyde;ethane;methyl 3-[4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]-2-(methylamino)propanoate
SMILESCC.CC(C)(C)c1ccc(C=O)cc1.CCCCCCCOc1ccc(-c2nnc(-c3ccc(CC(NC)C(=O)OC)cc3)s2)cc1
InChIInChI=1S/C26H33N3O3S.C11H14O.C2H6/c1-4-5-6-7-8-17-32-22-15-13-21(14-16-22)25-29-28-24(33-25)20-11-9-19(10-12-20)18-23(27-2)26(30)31-3;1-11(2,3)10-6-4-9(8-12)5-7-10;1-2/h9-16,23,27H,4-8,17-18H2,1-3H3;4-8H,1-3H3;1-2H3
InChIKeyCIIWOHNAQMXNSZ-UHFFFAOYSA-N
MW659.94 g/mol
LogP9.35
Rot. Bonds14

About 4-tert-butylbenzaldehyde;ethane;methyl 3-[4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]-2-(methylamino)propanoate

4-tert-butylbenzaldehyde;ethane;methyl 3-[4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]-2-(methylamino)propanoate (PubChem CID 144758643) has the molecular formula C39H53N3O4S and a molecular weight of 659.94 g/mol. Its IUPAC name is 4-tert-butylbenzaldehyde;ethane;methyl 3-[4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]-2-(methylamino)propanoate.

Molecular Properties

Compound Name4-tert-butylbenzaldehyde;ethane;methyl 3-[4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]-2-(methylamino)propanoate
PubChem CID144758643
Molecular FormulaC39H53N3O4S
Molecular Weight659.94 g/mol
Exact Mass659.38
IUPAC Name4-tert-butylbenzaldehyde;ethane;methyl 3-[4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]-2-(methylamino)propanoate
SMILESCC.CC(C)(C)c1ccc(C=O)cc1.CCCCCCCOc1ccc(-c2nnc(-c3ccc(CC(NC)C(=O)OC)cc3)s2)cc1
InChIInChI=1S/C26H33N3O3S.C11H14O.C2H6/c1-4-5-6-7-8-17-32-22-15-13-21(14-16-22)25-29-28-24(33-25)20-11-9-19(10-12-20)18-23(27-2)26(30)31-3;1-11(2,3)10-6-4-9(8-12)5-7-10;1-2/h9-16,23,27H,4-8,17-18H2,1-3H3;4-8H,1-3H3;1-2H3
InChIKeyCIIWOHNAQMXNSZ-UHFFFAOYSA-N
XLogP9.35
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.94
LogP ≤ 59.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[(2S)-2-[[(4-tert-butylphenyl)-hydroxymethyl]amino]-3-[4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]propanoyl]amino]propanoic acid
CID 134203137
(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[3-fluoro-4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid
CID 122447131
methyl 3-(4-butoxyphenyl)-2-formamidopropanoate
CID 90060303
methyl 4-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate
CID 21182349
2-[(4-tert-butylbenzoyl)amino]-3-[4-[6-(4-heptoxyphenyl)pyridazin-3-yl]phenyl]propanoic acid
CID 123791132
[2-(4-heptoxyphenyl)-2-oxoethyl] 4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate
CID 86689660
butyl 5-(4-octoxyphenyl)-1,3,4-thiadiazole-2-carboxylate
CID 102382417
methyl 4-(4-tert-butylphenoxy)-2-(methylamino)butanoate
CID 63040301
(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid
CID 86582069
4-icosoxybenzaldehyde
CID 23127488
4-tert-butyl-N-[1-[4-[5-(4-heptoxyphenyl)-4-methoxypyrimidin-2-yl]phenyl]-3-oxobutan-2-yl]benzamide
CID 123363934
ethanol;4-octadecoxybenzaldehyde
CID 158692714

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylbenzaldehyde;ethane;methyl 3-[4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]-2-(methylamino)propanoate?
The IUPAC name of 4-tert-butylbenzaldehyde;ethane;methyl 3-[4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]-2-(methylamino)propanoate (CID 144758643) is 4-tert-butylbenzaldehyde;ethane;methyl 3-[4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]-2-(methylamino)propanoate.
What is the SMILES notation for 4-tert-butylbenzaldehyde;ethane;methyl 3-[4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]-2-(methylamino)propanoate?
The canonical SMILES for 4-tert-butylbenzaldehyde;ethane;methyl 3-[4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]-2-(methylamino)propanoate is CC.CC(C)(C)c1ccc(C=O)cc1.CCCCCCCOc1ccc(-c2nnc(-c3ccc(CC(NC)C(=O)OC)cc3)s2)cc1.
What is the InChIKey of 4-tert-butylbenzaldehyde;ethane;methyl 3-[4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]-2-(methylamino)propanoate?
The InChIKey is CIIWOHNAQMXNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3S.C11H14O.C2H6/c1-4-5-6-7-8-17-32-22-15-13-21(14-16-22)25-29-28-24(33-25)20-11-9-19(10-12-20)18-23(27-2)26(30)31-3;1-11(2,3)10-6-4-9(8-12)5-7-10;1-2/h9-16,23,27H,4-8,17-18H2,1-3H3;4-8H,1-3H3;1-2H3.
What are the key properties of 4-tert-butylbenzaldehyde;ethane;methyl 3-[4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]-2-(methylamino)propanoate?
4-tert-butylbenzaldehyde;ethane;methyl 3-[4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]-2-(methylamino)propanoate has a molecular weight of 659.94 g/mol, XLogP of 9.35, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylbenzaldehyde;ethane;methyl 3-[4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]-2-(methylamino)propanoate is sourced from PubChem (CID 144758643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).