4-[[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]-N-(2-methylpropyl)benzamide

C30H33N3O3S — CID 23798248

IUPAC4-[[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]-N-(2-methylpropyl)benzamide
SMILESCOc1ccc(-c2csc(N(CCOc3ccccc3)Cc3ccc(C(=O)NCC(C)C)cc3)n2)cc1
InChIInChI=1S/C30H33N3O3S/c1-22(2)19-31-29(34)25-11-9-23(10-12-25)20-33(17-18-36-27-7-5-4-6-8-27)30-32-28(21-37-30)24-13-15-26(35-3)16-14-24/h4-16,21-22H,17-20H2,1-3H3,(H,31,34)
InChIKeyDMAXVAOHWSDRAQ-UHFFFAOYSA-N
MW515.68 g/mol
LogP6.29
Rot. Bonds12

About 4-[[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]-N-(2-methylpropyl)benzamide

4-[[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]-N-(2-methylpropyl)benzamide (PubChem CID 23798248) has the molecular formula C30H33N3O3S and a molecular weight of 515.68 g/mol. Its IUPAC name is 4-[[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name4-[[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]-N-(2-methylpropyl)benzamide
PubChem CID23798248
Molecular FormulaC30H33N3O3S
Molecular Weight515.68 g/mol
Exact Mass515.22
IUPAC Name4-[[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]-N-(2-methylpropyl)benzamide
SMILESCOc1ccc(-c2csc(N(CCOc3ccccc3)Cc3ccc(C(=O)NCC(C)C)cc3)n2)cc1
InChIInChI=1S/C30H33N3O3S/c1-22(2)19-31-29(34)25-11-9-23(10-12-25)20-33(17-18-36-27-7-5-4-6-8-27)30-32-28(21-37-30)24-13-15-26(35-3)16-14-24/h4-16,21-22H,17-20H2,1-3H3,(H,31,34)
InChIKeyDMAXVAOHWSDRAQ-UHFFFAOYSA-N
XLogP6.29
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.68
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(cyclopropylmethyl)-4-[[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]benzamide
CID 23907779
N-(2-methoxyethyl)-4-[[[4-(4-methylphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]benzamide
CID 58675065
2-[[4-[[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid
CID 23850668
4-[[2-[di(propan-2-yl)amino]ethyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide
CID 23792025
N-(3-aminopropyl)-4-[[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]benzamide
CID 11692060
4-[[butyl-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide
CID 11546915
4-[[(2,3-dimethoxyphenyl)methyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide
CID 23935315
2-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]benzoyl]amino]acetic acid
CID 58675101
3-[[4-[[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-propylamino]methyl]benzoyl]amino]propanoic acid
CID 58675021
N-benzyl-4-methoxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 1172662
3-[[4-[[butyl-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
CID 11648433
2-[[4-[[benzyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid
CID 23849178

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]-N-(2-methylpropyl)benzamide?
The IUPAC name of 4-[[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]-N-(2-methylpropyl)benzamide (CID 23798248) is 4-[[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 4-[[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 4-[[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]-N-(2-methylpropyl)benzamide is COc1ccc(-c2csc(N(CCOc3ccccc3)Cc3ccc(C(=O)NCC(C)C)cc3)n2)cc1.
What is the InChIKey of 4-[[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]-N-(2-methylpropyl)benzamide?
The InChIKey is DMAXVAOHWSDRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O3S/c1-22(2)19-31-29(34)25-11-9-23(10-12-25)20-33(17-18-36-27-7-5-4-6-8-27)30-32-28(21-37-30)24-13-15-26(35-3)16-14-24/h4-16,21-22H,17-20H2,1-3H3,(H,31,34).
What are the key properties of 4-[[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]-N-(2-methylpropyl)benzamide?
4-[[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]-N-(2-methylpropyl)benzamide has a molecular weight of 515.68 g/mol, XLogP of 6.29, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 23798248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).