N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butyl-4-methylbenzamide

C27H32N2O2S — CID 5138821

IUPACN-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butyl-4-methylbenzamide
SMILESCCCCN(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)C(=O)c1ccc(C)cc1
InChIInChI=1S/C27H32N2O2S/c1-4-5-17-28(27(31)24-14-11-21(2)12-15-24)20-26(30)29(18-23-9-7-6-8-10-23)19-25-16-13-22(3)32-25/h6-16H,4-5,17-20H2,1-3H3
InChIKeyYSUGLQUQFDJNEH-UHFFFAOYSA-N
MW448.63 g/mol
LogP5.84
Rot. Bonds10

About N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butyl-4-methylbenzamide

N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butyl-4-methylbenzamide (PubChem CID 5138821) has the molecular formula C27H32N2O2S and a molecular weight of 448.63 g/mol. Its IUPAC name is N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butyl-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butyl-4-methylbenzamide
PubChem CID5138821
Molecular FormulaC27H32N2O2S
Molecular Weight448.63 g/mol
Exact Mass448.22
IUPAC NameN-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butyl-4-methylbenzamide
SMILESCCCCN(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)C(=O)c1ccc(C)cc1
InChIInChI=1S/C27H32N2O2S/c1-4-5-17-28(27(31)24-14-11-21(2)12-15-24)20-26(30)29(18-23-9-7-6-8-10-23)19-25-16-13-22(3)32-25/h6-16H,4-5,17-20H2,1-3H3
InChIKeyYSUGLQUQFDJNEH-UHFFFAOYSA-N
XLogP5.84
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.63
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-propylbenzamide
CID 5035260
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butyl-2-methylpropanamide
CID 3892884
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propylpentanamide
CID 4643805
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzamide
CID 4543509
N-(3-ethoxypropyl)-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methylbenzamide
CID 3967557
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-propylbenzamide
CID 4562145
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide
CID 1059814
3-bromo-N-butyl-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 4032038
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-(trifluoromethyl)benzamide
CID 4315709
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-methoxy-N-propylbenzamide
CID 5038624
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-2-phenylacetamide
CID 4041520
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-propylbenzamide
CID 4036279

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butyl-4-methylbenzamide?
The IUPAC name of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butyl-4-methylbenzamide (CID 5138821) is N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butyl-4-methylbenzamide.
What is the SMILES notation for N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butyl-4-methylbenzamide?
The canonical SMILES for N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butyl-4-methylbenzamide is CCCCN(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)C(=O)c1ccc(C)cc1.
What is the InChIKey of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butyl-4-methylbenzamide?
The InChIKey is YSUGLQUQFDJNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O2S/c1-4-5-17-28(27(31)24-14-11-21(2)12-15-24)20-26(30)29(18-23-9-7-6-8-10-23)19-25-16-13-22(3)32-25/h6-16H,4-5,17-20H2,1-3H3.
What are the key properties of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butyl-4-methylbenzamide?
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butyl-4-methylbenzamide has a molecular weight of 448.63 g/mol, XLogP of 5.84, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butyl-4-methylbenzamide is sourced from PubChem (CID 5138821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).