N-[[3-(aminomethyl)phenyl]methyl]-4-[[(4,5-dimethyl-1,3-thiazol-2-yl)-ethylamino]methyl]benzamide

C23H28N4OS — CID 23876178

IUPACN-[[3-(aminomethyl)phenyl]methyl]-4-[[(4,5-dimethyl-1,3-thiazol-2-yl)-ethylamino]methyl]benzamide
SMILESCCN(Cc1ccc(C(=O)NCc2cccc(CN)c2)cc1)c1nc(C)c(C)s1
InChIInChI=1S/C23H28N4OS/c1-4-27(23-26-16(2)17(3)29-23)15-18-8-10-21(11-9-18)22(28)25-14-20-7-5-6-19(12-20)13-24/h5-12H,4,13-15,24H2,1-3H3,(H,25,28)
InChIKeyYXVMHLIPKBEWFK-UHFFFAOYSA-N
MW408.57 g/mol
LogP4.18
Rot. Bonds8

About N-[[3-(aminomethyl)phenyl]methyl]-4-[[(4,5-dimethyl-1,3-thiazol-2-yl)-ethylamino]methyl]benzamide

N-[[3-(aminomethyl)phenyl]methyl]-4-[[(4,5-dimethyl-1,3-thiazol-2-yl)-ethylamino]methyl]benzamide (PubChem CID 23876178) has the molecular formula C23H28N4OS and a molecular weight of 408.57 g/mol. Its IUPAC name is N-[[3-(aminomethyl)phenyl]methyl]-4-[[(4,5-dimethyl-1,3-thiazol-2-yl)-ethylamino]methyl]benzamide.

Molecular Properties

Compound NameN-[[3-(aminomethyl)phenyl]methyl]-4-[[(4,5-dimethyl-1,3-thiazol-2-yl)-ethylamino]methyl]benzamide
PubChem CID23876178
Molecular FormulaC23H28N4OS
Molecular Weight408.57 g/mol
Exact Mass408.20
IUPAC NameN-[[3-(aminomethyl)phenyl]methyl]-4-[[(4,5-dimethyl-1,3-thiazol-2-yl)-ethylamino]methyl]benzamide
SMILESCCN(Cc1ccc(C(=O)NCc2cccc(CN)c2)cc1)c1nc(C)c(C)s1
InChIInChI=1S/C23H28N4OS/c1-4-27(23-26-16(2)17(3)29-23)15-18-8-10-21(11-9-18)22(28)25-14-20-7-5-6-19(12-20)13-24/h5-12H,4,13-15,24H2,1-3H3,(H,25,28)
InChIKeyYXVMHLIPKBEWFK-UHFFFAOYSA-N
XLogP4.18
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[3-(aminomethyl)phenyl]methyl]-4-[[(4,5-dimethyl-1,3-thiazol-2-yl)-ethylamino]methyl]benzamide with MolForge

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Related Compounds

2-[[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)-ethylamino]methyl]benzoyl]amino]-4-methylpentanoic acid
CID 23962992
4-(aminomethyl)-N-[[3-(hydroxymethyl)phenyl]methyl]benzamide
CID 103796375
N-[[3-(aminomethyl)phenyl]methyl]-4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzamide
CID 23856623
N-[[3-(aminomethyl)phenyl]methyl]-4-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzamide
CID 11713253
N-[[3-(aminomethyl)phenyl]methyl]benzamide;vanadium;hydroxide;hydrate
CID 25062030
N-[[3-(aminomethyl)phenyl]methyl]-4-[[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzamide
CID 11555165
2-[benzyl(ethyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 62764764
N-[[4-(aminomethyl)phenyl]methyl]-4-ethylbenzamide
CID 60918762
ethane;ethyl N-[[3-(aminomethyl)phenyl]methyl]carbamate
CID 142192151
4-(diethylaminomethyl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
CID 55953894
4-methoxy-N-[[3-[[(4-methoxybenzoyl)amino]methyl]phenyl]methyl]benzamide
CID 4118576
N-[[3-(aminomethyl)phenyl]methyl]-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66120501

Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-4-[[(4,5-dimethyl-1,3-thiazol-2-yl)-ethylamino]methyl]benzamide?
The IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-4-[[(4,5-dimethyl-1,3-thiazol-2-yl)-ethylamino]methyl]benzamide (CID 23876178) is N-[[3-(aminomethyl)phenyl]methyl]-4-[[(4,5-dimethyl-1,3-thiazol-2-yl)-ethylamino]methyl]benzamide.
What is the SMILES notation for N-[[3-(aminomethyl)phenyl]methyl]-4-[[(4,5-dimethyl-1,3-thiazol-2-yl)-ethylamino]methyl]benzamide?
The canonical SMILES for N-[[3-(aminomethyl)phenyl]methyl]-4-[[(4,5-dimethyl-1,3-thiazol-2-yl)-ethylamino]methyl]benzamide is CCN(Cc1ccc(C(=O)NCc2cccc(CN)c2)cc1)c1nc(C)c(C)s1.
What is the InChIKey of N-[[3-(aminomethyl)phenyl]methyl]-4-[[(4,5-dimethyl-1,3-thiazol-2-yl)-ethylamino]methyl]benzamide?
The InChIKey is YXVMHLIPKBEWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4OS/c1-4-27(23-26-16(2)17(3)29-23)15-18-8-10-21(11-9-18)22(28)25-14-20-7-5-6-19(12-20)13-24/h5-12H,4,13-15,24H2,1-3H3,(H,25,28).
What are the key properties of N-[[3-(aminomethyl)phenyl]methyl]-4-[[(4,5-dimethyl-1,3-thiazol-2-yl)-ethylamino]methyl]benzamide?
N-[[3-(aminomethyl)phenyl]methyl]-4-[[(4,5-dimethyl-1,3-thiazol-2-yl)-ethylamino]methyl]benzamide has a molecular weight of 408.57 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)phenyl]methyl]-4-[[(4,5-dimethyl-1,3-thiazol-2-yl)-ethylamino]methyl]benzamide is sourced from PubChem (CID 23876178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).