2-[tert-butylcarbamoyl(propan-2-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide

C26H39N3O4S — CID 4556189

IUPAC2-[tert-butylcarbamoyl(propan-2-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
SMILESCOc1ccc(CCN(Cc2ccc(C)s2)C(=O)CN(C(=O)NC(C)(C)C)C(C)C)cc1OC
InChIInChI=1S/C26H39N3O4S/c1-18(2)29(25(31)27-26(4,5)6)17-24(30)28(16-21-11-9-19(3)34-21)14-13-20-10-12-22(32-7)23(15-20)33-8/h9-12,15,18H,13-14,16-17H2,1-8H3,(H,27,31)
InChIKeyISFGTWHAFGAWCN-UHFFFAOYSA-N
MW489.68 g/mol
LogP4.86
Rot. Bonds10

About 2-[tert-butylcarbamoyl(propan-2-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide

2-[tert-butylcarbamoyl(propan-2-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 4556189) has the molecular formula C26H39N3O4S and a molecular weight of 489.68 g/mol. Its IUPAC name is 2-[tert-butylcarbamoyl(propan-2-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[tert-butylcarbamoyl(propan-2-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
PubChem CID4556189
Molecular FormulaC26H39N3O4S
Molecular Weight489.68 g/mol
Exact Mass489.27
IUPAC Name2-[tert-butylcarbamoyl(propan-2-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
SMILESCOc1ccc(CCN(Cc2ccc(C)s2)C(=O)CN(C(=O)NC(C)(C)C)C(C)C)cc1OC
InChIInChI=1S/C26H39N3O4S/c1-18(2)29(25(31)27-26(4,5)6)17-24(30)28(16-21-11-9-19(3)34-21)14-13-20-10-12-22(32-7)23(15-20)33-8/h9-12,15,18H,13-14,16-17H2,1-8H3,(H,27,31)
InChIKeyISFGTWHAFGAWCN-UHFFFAOYSA-N
XLogP4.86
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.68
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
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-[tert-butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3430924
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[(2-phenoxyacetyl)-propan-2-ylamino]acetamide
CID 3891262
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylnaphthalene-2-carboxamide
CID 3443001
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-[butan-2-yl(tert-butylcarbamoyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 4273304
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 2-[tert-butylcarbamoyl(propan-2-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of 2-[tert-butylcarbamoyl(propan-2-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 4556189) is 2-[tert-butylcarbamoyl(propan-2-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[tert-butylcarbamoyl(propan-2-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for 2-[tert-butylcarbamoyl(propan-2-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide is COc1ccc(CCN(Cc2ccc(C)s2)C(=O)CN(C(=O)NC(C)(C)C)C(C)C)cc1OC.
What is the InChIKey of 2-[tert-butylcarbamoyl(propan-2-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is ISFGTWHAFGAWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O4S/c1-18(2)29(25(31)27-26(4,5)6)17-24(30)28(16-21-11-9-19(3)34-21)14-13-20-10-12-22(32-7)23(15-20)33-8/h9-12,15,18H,13-14,16-17H2,1-8H3,(H,27,31).
What are the key properties of 2-[tert-butylcarbamoyl(propan-2-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
2-[tert-butylcarbamoyl(propan-2-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 489.68 g/mol, XLogP of 4.86, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butylcarbamoyl(propan-2-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 4556189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).