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

C28H30N4O3S — CID 11555165

IUPACN-[[3-(aminomethyl)phenyl]methyl]-4-[[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzamide
SMILESCOc1ccc(OC)c(-c2csc(N(C)Cc3ccc(C(=O)NCc4cccc(CN)c4)cc3)n2)c1
InChIInChI=1S/C28H30N4O3S/c1-32(28-31-25(18-36-28)24-14-23(34-2)11-12-26(24)35-3)17-19-7-9-22(10-8-19)27(33)30-16-21-6-4-5-20(13-21)15-29/h4-14,18H,15-17,29H2,1-3H3,(H,30,33)
InChIKeyXJWVXJZTJTWNGN-UHFFFAOYSA-N
MW502.64 g/mol
LogP4.85
Rot. Bonds10

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

N-[[3-(aminomethyl)phenyl]methyl]-4-[[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzamide (PubChem CID 11555165) has the molecular formula C28H30N4O3S and a molecular weight of 502.64 g/mol. Its IUPAC name is N-[[3-(aminomethyl)phenyl]methyl]-4-[[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzamide.

Molecular Properties

Compound NameN-[[3-(aminomethyl)phenyl]methyl]-4-[[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzamide
PubChem CID11555165
Molecular FormulaC28H30N4O3S
Molecular Weight502.64 g/mol
Exact Mass502.20
IUPAC NameN-[[3-(aminomethyl)phenyl]methyl]-4-[[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzamide
SMILESCOc1ccc(OC)c(-c2csc(N(C)Cc3ccc(C(=O)NCc4cccc(CN)c4)cc3)n2)c1
InChIInChI=1S/C28H30N4O3S/c1-32(28-31-25(18-36-28)24-14-23(34-2)11-12-26(24)35-3)17-19-7-9-22(10-8-19)27(33)30-16-21-6-4-5-20(13-21)15-29/h4-14,18H,15-17,29H2,1-3H3,(H,30,33)
InChIKeyXJWVXJZTJTWNGN-UHFFFAOYSA-N
XLogP4.85
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.64
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[4-[[benzyl-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]acetic acid
CID 23939520
2-[[4-[[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]acetic acid
CID 23792570
4-methoxy-N-[[3-[[(4-methoxybenzoyl)amino]methyl]phenyl]methyl]benzamide
CID 4118576
2-[[4-[[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid
CID 11526771
N-benzyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 3369631
2-[[4-[[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 23737840
4-(aminomethyl)-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 23087734
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-ethylbenzamide
CID 3255300
3-(aminomethyl)-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 82545918
N-[[3-(aminomethyl)phenyl]methyl]-4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzamide
CID 23856623
N-benzyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 1138529
5-(2,5-dimethoxyphenyl)-N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-1,2-oxazole-3-carboxamide
CID 49026163

Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-4-[[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzamide?
The IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-4-[[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzamide (CID 11555165) is N-[[3-(aminomethyl)phenyl]methyl]-4-[[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzamide.
What is the SMILES notation for N-[[3-(aminomethyl)phenyl]methyl]-4-[[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzamide?
The canonical SMILES for N-[[3-(aminomethyl)phenyl]methyl]-4-[[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzamide is COc1ccc(OC)c(-c2csc(N(C)Cc3ccc(C(=O)NCc4cccc(CN)c4)cc3)n2)c1.
What is the InChIKey of N-[[3-(aminomethyl)phenyl]methyl]-4-[[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzamide?
The InChIKey is XJWVXJZTJTWNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3S/c1-32(28-31-25(18-36-28)24-14-23(34-2)11-12-26(24)35-3)17-19-7-9-22(10-8-19)27(33)30-16-21-6-4-5-20(13-21)15-29/h4-14,18H,15-17,29H2,1-3H3,(H,30,33).
What are the key properties of N-[[3-(aminomethyl)phenyl]methyl]-4-[[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzamide?
N-[[3-(aminomethyl)phenyl]methyl]-4-[[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzamide has a molecular weight of 502.64 g/mol, XLogP of 4.85, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)phenyl]methyl]-4-[[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzamide is sourced from PubChem (CID 11555165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).