4-butoxy-3-chloro-5-ethoxy-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]benzamide

C22H33ClN2O4S — CID 55658417

IUPAC4-butoxy-3-chloro-5-ethoxy-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]benzamide
SMILESCCCCOc1c(Cl)cc(C(=O)NCC2(N3CCOCC3)CCSC2)cc1OCC
InChIInChI=1S/C22H33ClN2O4S/c1-3-5-9-29-20-18(23)13-17(14-19(20)28-4-2)21(26)24-15-22(6-12-30-16-22)25-7-10-27-11-8-25/h13-14H,3-12,15-16H2,1-2H3,(H,24,26)
InChIKeyBSZJGXHQVQAUCQ-UHFFFAOYSA-N
MW457.04 g/mol
LogP3.86
Rot. Bonds10

About 4-butoxy-3-chloro-5-ethoxy-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]benzamide

4-butoxy-3-chloro-5-ethoxy-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]benzamide (PubChem CID 55658417) has the molecular formula C22H33ClN2O4S and a molecular weight of 457.04 g/mol. Its IUPAC name is 4-butoxy-3-chloro-5-ethoxy-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]benzamide.

Molecular Properties

Compound Name4-butoxy-3-chloro-5-ethoxy-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]benzamide
PubChem CID55658417
Molecular FormulaC22H33ClN2O4S
Molecular Weight457.04 g/mol
Exact Mass456.18
IUPAC Name4-butoxy-3-chloro-5-ethoxy-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]benzamide
SMILESCCCCOc1c(Cl)cc(C(=O)NCC2(N3CCOCC3)CCSC2)cc1OCC
InChIInChI=1S/C22H33ClN2O4S/c1-3-5-9-29-20-18(23)13-17(14-19(20)28-4-2)21(26)24-15-22(6-12-30-16-22)25-7-10-27-11-8-25/h13-14H,3-12,15-16H2,1-2H3,(H,24,26)
InChIKeyBSZJGXHQVQAUCQ-UHFFFAOYSA-N
XLogP3.86
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.04
LogP ≤ 53.86
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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Frequently Asked Questions

What is the IUPAC name of 4-butoxy-3-chloro-5-ethoxy-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]benzamide?
The IUPAC name of 4-butoxy-3-chloro-5-ethoxy-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]benzamide (CID 55658417) is 4-butoxy-3-chloro-5-ethoxy-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]benzamide.
What is the SMILES notation for 4-butoxy-3-chloro-5-ethoxy-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]benzamide?
The canonical SMILES for 4-butoxy-3-chloro-5-ethoxy-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]benzamide is CCCCOc1c(Cl)cc(C(=O)NCC2(N3CCOCC3)CCSC2)cc1OCC.
What is the InChIKey of 4-butoxy-3-chloro-5-ethoxy-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]benzamide?
The InChIKey is BSZJGXHQVQAUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33ClN2O4S/c1-3-5-9-29-20-18(23)13-17(14-19(20)28-4-2)21(26)24-15-22(6-12-30-16-22)25-7-10-27-11-8-25/h13-14H,3-12,15-16H2,1-2H3,(H,24,26).
What are the key properties of 4-butoxy-3-chloro-5-ethoxy-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]benzamide?
4-butoxy-3-chloro-5-ethoxy-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]benzamide has a molecular weight of 457.04 g/mol, XLogP of 3.86, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-3-chloro-5-ethoxy-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]benzamide is sourced from PubChem (CID 55658417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).