N-[4-[[benzyl(butyl)amino]methyl]-1,3-thiazol-2-yl]benzamide

C22H25N3OS — CID 46893028

IUPACN-[4-[[benzyl(butyl)amino]methyl]-1,3-thiazol-2-yl]benzamide
SMILESCCCCN(Cc1ccccc1)Cc1csc(NC(=O)c2ccccc2)n1
InChIInChI=1S/C22H25N3OS/c1-2-3-14-25(15-18-10-6-4-7-11-18)16-20-17-27-22(23-20)24-21(26)19-12-8-5-9-13-19/h4-13,17H,2-3,14-16H2,1H3,(H,23,24,26)
InChIKeyWKWNDVCYOCTKIP-UHFFFAOYSA-N
MW379.53 g/mol
LogP5.20
Rot. Bonds9

About N-[4-[[benzyl(butyl)amino]methyl]-1,3-thiazol-2-yl]benzamide

N-[4-[[benzyl(butyl)amino]methyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 46893028) has the molecular formula C22H25N3OS and a molecular weight of 379.53 g/mol. Its IUPAC name is N-[4-[[benzyl(butyl)amino]methyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-[[benzyl(butyl)amino]methyl]-1,3-thiazol-2-yl]benzamide
PubChem CID46893028
Molecular FormulaC22H25N3OS
Molecular Weight379.53 g/mol
Exact Mass379.17
IUPAC NameN-[4-[[benzyl(butyl)amino]methyl]-1,3-thiazol-2-yl]benzamide
SMILESCCCCN(Cc1ccccc1)Cc1csc(NC(=O)c2ccccc2)n1
InChIInChI=1S/C22H25N3OS/c1-2-3-14-25(15-18-10-6-4-7-11-18)16-20-17-27-22(23-20)24-21(26)19-12-8-5-9-13-19/h4-13,17H,2-3,14-16H2,1H3,(H,23,24,26)
InChIKeyWKWNDVCYOCTKIP-UHFFFAOYSA-N
XLogP5.20
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.53
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[2-[3-(N-ethylanilino)propylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 18137460
N-[4-[2-(ethoxyamino)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 18169150
N-[4-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 18163531
N-[4-[2-[[1-[2-(diethylamino)ethyl]pyrazol-4-yl]amino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 55835660
N-[4-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 31832978
N-[4-(2-benzamido-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]benzamide
CID 4294892
4-[(dibutylamino)methyl]-N-[(2R)-1-phenylpropan-2-yl]benzamide
CID 129361894
N-[4-[2-[methyl(2-methylpropyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 134058671
2-benzamido-N-ethyl-1,3-thiazole-4-carboxamide
CID 16914905
4-(dibutylsulfamoyl)-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]benzamide
CID 3359761
N-benzyl-N-ethyl-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 84556290
2-benzamido-N-benzyl-1,3-thiazole-4-carboxamide
CID 16914921

Frequently Asked Questions

What is the IUPAC name of N-[4-[[benzyl(butyl)amino]methyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of N-[4-[[benzyl(butyl)amino]methyl]-1,3-thiazol-2-yl]benzamide (CID 46893028) is N-[4-[[benzyl(butyl)amino]methyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for N-[4-[[benzyl(butyl)amino]methyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for N-[4-[[benzyl(butyl)amino]methyl]-1,3-thiazol-2-yl]benzamide is CCCCN(Cc1ccccc1)Cc1csc(NC(=O)c2ccccc2)n1.
What is the InChIKey of N-[4-[[benzyl(butyl)amino]methyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is WKWNDVCYOCTKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3OS/c1-2-3-14-25(15-18-10-6-4-7-11-18)16-20-17-27-22(23-20)24-21(26)19-12-8-5-9-13-19/h4-13,17H,2-3,14-16H2,1H3,(H,23,24,26).
What are the key properties of N-[4-[[benzyl(butyl)amino]methyl]-1,3-thiazol-2-yl]benzamide?
N-[4-[[benzyl(butyl)amino]methyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 379.53 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[benzyl(butyl)amino]methyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 46893028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).