N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[(2-phenoxyacetyl)-propan-2-ylamino]acetamide

C29H36N2O5S — CID 3891262

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[(2-phenoxyacetyl)-propan-2-ylamino]acetamide
SMILESCOc1ccc(CCN(Cc2ccc(C)s2)C(=O)CN(C(=O)COc2ccccc2)C(C)C)cc1OC
InChIInChI=1S/C29H36N2O5S/c1-21(2)31(29(33)20-36-24-9-7-6-8-10-24)19-28(32)30(18-25-13-11-22(3)37-25)16-15-23-12-14-26(34-4)27(17-23)35-5/h6-14,17,21H,15-16,18-20H2,1-5H3
InChIKeyYNQNMWXDUZYIQC-UHFFFAOYSA-N
MW524.68 g/mol
LogP4.96
Rot. Bonds13

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[(2-phenoxyacetyl)-propan-2-ylamino]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[(2-phenoxyacetyl)-propan-2-ylamino]acetamide (PubChem CID 3891262) has the molecular formula C29H36N2O5S and a molecular weight of 524.68 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[(2-phenoxyacetyl)-propan-2-ylamino]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[(2-phenoxyacetyl)-propan-2-ylamino]acetamide
PubChem CID3891262
Molecular FormulaC29H36N2O5S
Molecular Weight524.68 g/mol
Exact Mass524.23
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[(2-phenoxyacetyl)-propan-2-ylamino]acetamide
SMILESCOc1ccc(CCN(Cc2ccc(C)s2)C(=O)CN(C(=O)COc2ccccc2)C(C)C)cc1OC
InChIInChI=1S/C29H36N2O5S/c1-21(2)31(29(33)20-36-24-9-7-6-8-10-24)19-28(32)30(18-25-13-11-22(3)37-25)16-15-23-12-14-26(34-4)27(17-23)35-5/h6-14,17,21H,15-16,18-20H2,1-5H3
InChIKeyYNQNMWXDUZYIQC-UHFFFAOYSA-N
XLogP4.96
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.68
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylnaphthalene-2-carboxamide
CID 3443001
2-[tert-butylcarbamoyl(propan-2-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 4556189
3-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-propan-2-ylpropanamide
CID 3622952
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[propan-2-yl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 3875552
2-[(3-bromophenyl)carbamoyl-propan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 5126592
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylpropylamino)-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 42775686
N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-ethylbenzamide
CID 5145974
2-[(2,4-difluorophenyl)carbamoyl-propan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3470266
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 3477894
2-[benzenesulfonyl(butyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 4258115
2-[benzylcarbamoyl(propyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 4552679
2-[acetyl(butyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3358509

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[(2-phenoxyacetyl)-propan-2-ylamino]acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[(2-phenoxyacetyl)-propan-2-ylamino]acetamide (CID 3891262) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[(2-phenoxyacetyl)-propan-2-ylamino]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[(2-phenoxyacetyl)-propan-2-ylamino]acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[(2-phenoxyacetyl)-propan-2-ylamino]acetamide is COc1ccc(CCN(Cc2ccc(C)s2)C(=O)CN(C(=O)COc2ccccc2)C(C)C)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[(2-phenoxyacetyl)-propan-2-ylamino]acetamide?
The InChIKey is YNQNMWXDUZYIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O5S/c1-21(2)31(29(33)20-36-24-9-7-6-8-10-24)19-28(32)30(18-25-13-11-22(3)37-25)16-15-23-12-14-26(34-4)27(17-23)35-5/h6-14,17,21H,15-16,18-20H2,1-5H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[(2-phenoxyacetyl)-propan-2-ylamino]acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[(2-phenoxyacetyl)-propan-2-ylamino]acetamide has a molecular weight of 524.68 g/mol, XLogP of 4.96, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[(2-phenoxyacetyl)-propan-2-ylamino]acetamide is sourced from PubChem (CID 3891262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).