4-oxo-4-(4-pentoxyphenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide

C20H27N3O3S — CID 30587851

IUPAC4-oxo-4-(4-pentoxyphenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCCCCOc1ccc(C(=O)CCC(=O)Nc2nnc(CCC)s2)cc1
InChIInChI=1S/C20H27N3O3S/c1-3-5-6-14-26-16-10-8-15(9-11-16)17(24)12-13-18(25)21-20-23-22-19(27-20)7-4-2/h8-11H,3-7,12-14H2,1-2H3,(H,21,23,25)
InChIKeyJWTMXPAYEHLENR-UHFFFAOYSA-N
MW389.52 g/mol
LogP4.66
Rot. Bonds12

About 4-oxo-4-(4-pentoxyphenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide

4-oxo-4-(4-pentoxyphenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 30587851) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is 4-oxo-4-(4-pentoxyphenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-oxo-4-(4-pentoxyphenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID30587851
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name4-oxo-4-(4-pentoxyphenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCCCCOc1ccc(C(=O)CCC(=O)Nc2nnc(CCC)s2)cc1
InChIInChI=1S/C20H27N3O3S/c1-3-5-6-14-26-16-10-8-15(9-11-16)17(24)12-13-18(25)21-20-23-22-19(27-20)7-4-2/h8-11H,3-7,12-14H2,1-2H3,(H,21,23,25)
InChIKeyJWTMXPAYEHLENR-UHFFFAOYSA-N
XLogP4.66
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-N-(5-butyl-1,3,4-thiadiazol-2-yl)benzamide
CID 31038665
N-(5-pentyl-1,3,4-thiadiazol-2-yl)-3-phenoxypropanamide
CID 35865392
4-butoxy-N-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]benzamide
CID 55527934
4-ethoxy-N-[2-oxo-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzamide
CID 34110789
2-(4-ethoxyphenyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)acetamide
CID 26209657
N-(5-pentyl-1,3,4-thiadiazol-2-yl)butanamide
CID 4629599
N-(5-pentyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 2197904
N-(1-methylpyrazol-4-yl)-4-oxo-4-(4-pentoxyphenyl)butanamide
CID 32603422
4-hexoxy-3-methoxy-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 55360863
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-phenoxyacetamide
CID 7920328
N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-(5-chlorothiophen-2-yl)-4-oxobutanamide
CID 31039879
4-methoxy-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 825355

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(4-pentoxyphenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of 4-oxo-4-(4-pentoxyphenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide (CID 30587851) is 4-oxo-4-(4-pentoxyphenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for 4-oxo-4-(4-pentoxyphenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for 4-oxo-4-(4-pentoxyphenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide is CCCCCOc1ccc(C(=O)CCC(=O)Nc2nnc(CCC)s2)cc1.
What is the InChIKey of 4-oxo-4-(4-pentoxyphenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is JWTMXPAYEHLENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-3-5-6-14-26-16-10-8-15(9-11-16)17(24)12-13-18(25)21-20-23-22-19(27-20)7-4-2/h8-11H,3-7,12-14H2,1-2H3,(H,21,23,25).
What are the key properties of 4-oxo-4-(4-pentoxyphenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide?
4-oxo-4-(4-pentoxyphenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 389.52 g/mol, XLogP of 4.66, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(4-pentoxyphenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 30587851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).