4-butoxy-3-ethoxy-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide

C22H25N3O3S — CID 108771002

IUPAC4-butoxy-3-ethoxy-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide
SMILESCCCCOc1ccc(C(=O)NCc2csc(-c3cccnc3)n2)cc1OCC
InChIInChI=1S/C22H25N3O3S/c1-3-5-11-28-19-9-8-16(12-20(19)27-4-2)21(26)24-14-18-15-29-22(25-18)17-7-6-10-23-13-17/h6-10,12-13,15H,3-5,11,14H2,1-2H3,(H,24,26)
InChIKeyVXCPKZFVLAVXIK-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.71
Rot. Bonds10

About 4-butoxy-3-ethoxy-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide

4-butoxy-3-ethoxy-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide (PubChem CID 108771002) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 4-butoxy-3-ethoxy-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide.

Molecular Properties

Compound Name4-butoxy-3-ethoxy-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide
PubChem CID108771002
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name4-butoxy-3-ethoxy-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide
SMILESCCCCOc1ccc(C(=O)NCc2csc(-c3cccnc3)n2)cc1OCC
InChIInChI=1S/C22H25N3O3S/c1-3-5-11-28-19-9-8-16(12-20(19)27-4-2)21(26)24-14-18-15-29-22(25-18)17-7-6-10-23-13-17/h6-10,12-13,15H,3-5,11,14H2,1-2H3,(H,24,26)
InChIKeyVXCPKZFVLAVXIK-UHFFFAOYSA-N
XLogP4.71
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.71
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-3-ethoxy-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]benzamide
CID 108771163
4-ethoxy-3-methoxy-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzamide
CID 86915402
N-[(3-methoxy-4-propoxyphenyl)methyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 55635271
N-(3-butoxypropyl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 134015193
N-[(3,4-diethoxyphenyl)methyl]-4-pyridin-3-ylbenzamide
CID 50831636
2-[[(4-butoxy-3-ethoxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245284
N-(4-ethoxy-3-methoxyphenyl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 78810478
N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyridine-3-carboxamide
CID 17164666
3,4-diethoxy-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide
CID 47900987
3,4-diethoxy-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]benzamide
CID 7518505
2-(4-propylphenoxy)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]acetamide
CID 108770974
4-methyl-3,5-dinitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide
CID 108749012

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-3-ethoxy-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide?
The IUPAC name of 4-butoxy-3-ethoxy-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide (CID 108771002) is 4-butoxy-3-ethoxy-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide.
What is the SMILES notation for 4-butoxy-3-ethoxy-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide?
The canonical SMILES for 4-butoxy-3-ethoxy-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide is CCCCOc1ccc(C(=O)NCc2csc(-c3cccnc3)n2)cc1OCC.
What is the InChIKey of 4-butoxy-3-ethoxy-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide?
The InChIKey is VXCPKZFVLAVXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-3-5-11-28-19-9-8-16(12-20(19)27-4-2)21(26)24-14-18-15-29-22(25-18)17-7-6-10-23-13-17/h6-10,12-13,15H,3-5,11,14H2,1-2H3,(H,24,26).
What are the key properties of 4-butoxy-3-ethoxy-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide?
4-butoxy-3-ethoxy-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide has a molecular weight of 411.53 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-3-ethoxy-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide is sourced from PubChem (CID 108771002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).