4-butoxy-N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-3-ethoxybenzamide

C25H26N4O5S — CID 108766682

IUPAC4-butoxy-N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-3-ethoxybenzamide
SMILESCCCCOc1ccc(C(=O)Nc2nnc(CCN3C(=O)c4ccccc4C3=O)s2)cc1OCC
InChIInChI=1S/C25H26N4O5S/c1-3-5-14-34-19-11-10-16(15-20(19)33-4-2)22(30)26-25-28-27-21(35-25)12-13-29-23(31)17-8-6-7-9-18(17)24(29)32/h6-11,15H,3-5,12-14H2,1-2H3,(H,26,28,30)
InChIKeyRUGYXOILKJPBOH-UHFFFAOYSA-N
MW494.57 g/mol
LogP4.21
Rot. Bonds11

About 4-butoxy-N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-3-ethoxybenzamide

4-butoxy-N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-3-ethoxybenzamide (PubChem CID 108766682) has the molecular formula C25H26N4O5S and a molecular weight of 494.57 g/mol. Its IUPAC name is 4-butoxy-N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-3-ethoxybenzamide.

Molecular Properties

Compound Name4-butoxy-N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-3-ethoxybenzamide
PubChem CID108766682
Molecular FormulaC25H26N4O5S
Molecular Weight494.57 g/mol
Exact Mass494.16
IUPAC Name4-butoxy-N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-3-ethoxybenzamide
SMILESCCCCOc1ccc(C(=O)Nc2nnc(CCN3C(=O)c4ccccc4C3=O)s2)cc1OCC
InChIInChI=1S/C25H26N4O5S/c1-3-5-14-34-19-11-10-16(15-20(19)33-4-2)22(30)26-25-28-27-21(35-25)12-13-29-23(31)17-8-6-7-9-18(17)24(29)32/h6-11,15H,3-5,12-14H2,1-2H3,(H,26,28,30)
InChIKeyRUGYXOILKJPBOH-UHFFFAOYSA-N
XLogP4.21
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-methoxybenzamide
CID 31038115
N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 75465114
4-hexoxy-3-methoxy-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 55360863
4-butoxy-N-(5-butyl-1,3,4-thiadiazol-2-yl)benzamide
CID 31038665
N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-ethoxybenzamide
CID 108801746
3,4-dimethoxy-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
CID 46551224
9-oxo-N-(5-pentyl-1,3,4-thiadiazol-2-yl)fluorene-2-carboxamide
CID 24617419
3,4-dimethoxy-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 811235
3,4-diethoxy-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1077819
N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 108744279
2-amino-N-[5-[3-(2-ethoxyphenoxy)propyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 39177017
3,4,5-triethoxy-N-(5-hexyl-1,3,4-thiadiazol-2-yl)benzamide
CID 3749207

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-3-ethoxybenzamide?
The IUPAC name of 4-butoxy-N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-3-ethoxybenzamide (CID 108766682) is 4-butoxy-N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-3-ethoxybenzamide.
What is the SMILES notation for 4-butoxy-N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-3-ethoxybenzamide?
The canonical SMILES for 4-butoxy-N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-3-ethoxybenzamide is CCCCOc1ccc(C(=O)Nc2nnc(CCN3C(=O)c4ccccc4C3=O)s2)cc1OCC.
What is the InChIKey of 4-butoxy-N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-3-ethoxybenzamide?
The InChIKey is RUGYXOILKJPBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5S/c1-3-5-14-34-19-11-10-16(15-20(19)33-4-2)22(30)26-25-28-27-21(35-25)12-13-29-23(31)17-8-6-7-9-18(17)24(29)32/h6-11,15H,3-5,12-14H2,1-2H3,(H,26,28,30).
What are the key properties of 4-butoxy-N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-3-ethoxybenzamide?
4-butoxy-N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-3-ethoxybenzamide has a molecular weight of 494.57 g/mol, XLogP of 4.21, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-3-ethoxybenzamide is sourced from PubChem (CID 108766682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).