N-benzyl-2-[benzylcarbamoyl(tert-butyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide

C27H33N3O2S — CID 4314524

IUPACN-benzyl-2-[benzylcarbamoyl(tert-butyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
SMILESCc1ccc(CN(Cc2ccccc2)C(=O)CN(C(=O)NCc2ccccc2)C(C)(C)C)s1
InChIInChI=1S/C27H33N3O2S/c1-21-15-16-24(33-21)19-29(18-23-13-9-6-10-14-23)25(31)20-30(27(2,3)4)26(32)28-17-22-11-7-5-8-12-22/h5-16H,17-20H2,1-4H3,(H,28,32)
InChIKeyRCBCRZMSVHRGTF-UHFFFAOYSA-N
MW463.65 g/mol
LogP5.60
Rot. Bonds8

About N-benzyl-2-[benzylcarbamoyl(tert-butyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide

N-benzyl-2-[benzylcarbamoyl(tert-butyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 4314524) has the molecular formula C27H33N3O2S and a molecular weight of 463.65 g/mol. Its IUPAC name is N-benzyl-2-[benzylcarbamoyl(tert-butyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[benzylcarbamoyl(tert-butyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
PubChem CID4314524
Molecular FormulaC27H33N3O2S
Molecular Weight463.65 g/mol
Exact Mass463.23
IUPAC NameN-benzyl-2-[benzylcarbamoyl(tert-butyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
SMILESCc1ccc(CN(Cc2ccccc2)C(=O)CN(C(=O)NCc2ccccc2)C(C)(C)C)s1
InChIInChI=1S/C27H33N3O2S/c1-21-15-16-24(33-21)19-29(18-23-13-9-6-10-14-23)25(31)20-30(27(2,3)4)26(32)28-17-22-11-7-5-8-12-22/h5-16H,17-20H2,1-4H3,(H,28,32)
InChIKeyRCBCRZMSVHRGTF-UHFFFAOYSA-N
XLogP5.60
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.65
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-benzyl-2-[benzylcarbamoyl(tert-butyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-2-[benzylcarbamoyl(propan-2-yl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 5017970
N-benzyl-2-[tert-butyl-(2-phenylmethoxyacetyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 5010211
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-tert-butyl-3-chlorobenzamide
CID 1059575
N-tert-butyl-2-chloro-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 4008805
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropylcyclopropanecarboxamide
CID 1059817
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide
CID 1059814
N-benzyl-2-[cyclopropyl(dimethylcarbamoyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3547829
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]-4-chloro-N-cyclopropylbenzamide
CID 1059812
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-4-ethylbenzamide
CID 5172706
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-tert-butyl-N-(2-methoxyethyl)benzamide
CID 5025921
2-[acetyl(butan-2-yl)amino]-N-benzyl-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3668488

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[benzylcarbamoyl(tert-butyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of N-benzyl-2-[benzylcarbamoyl(tert-butyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 4314524) is N-benzyl-2-[benzylcarbamoyl(tert-butyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for N-benzyl-2-[benzylcarbamoyl(tert-butyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for N-benzyl-2-[benzylcarbamoyl(tert-butyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is Cc1ccc(CN(Cc2ccccc2)C(=O)CN(C(=O)NCc2ccccc2)C(C)(C)C)s1.
What is the InChIKey of N-benzyl-2-[benzylcarbamoyl(tert-butyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is RCBCRZMSVHRGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2S/c1-21-15-16-24(33-21)19-29(18-23-13-9-6-10-14-23)25(31)20-30(27(2,3)4)26(32)28-17-22-11-7-5-8-12-22/h5-16H,17-20H2,1-4H3,(H,28,32).
What are the key properties of N-benzyl-2-[benzylcarbamoyl(tert-butyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
N-benzyl-2-[benzylcarbamoyl(tert-butyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 463.65 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[benzylcarbamoyl(tert-butyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 4314524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).