N-[(2,4-dimethylphenyl)carbamoyl]-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide

C21H27N3O3S — CID 9055555

IUPACN-[(2,4-dimethylphenyl)carbamoyl]-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
SMILESCc1ccc(NC(=O)NC(=O)CN(Cc2cccs2)C[C@@H]2CCCO2)c(C)c1
InChIInChI=1S/C21H27N3O3S/c1-15-7-8-19(16(2)11-15)22-21(26)23-20(25)14-24(12-17-5-3-9-27-17)13-18-6-4-10-28-18/h4,6-8,10-11,17H,3,5,9,12-14H2,1-2H3,(H2,22,23,25,26)/t17-/m0/s1
InChIKeyAJAMZCKRBUCINS-KRWDZBQOSA-N
MW401.53 g/mol
LogP3.69
Rot. Bonds7

About N-[(2,4-dimethylphenyl)carbamoyl]-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide

N-[(2,4-dimethylphenyl)carbamoyl]-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide (PubChem CID 9055555) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is N-[(2,4-dimethylphenyl)carbamoyl]-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide.

Molecular Properties

Compound NameN-[(2,4-dimethylphenyl)carbamoyl]-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
PubChem CID9055555
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC NameN-[(2,4-dimethylphenyl)carbamoyl]-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
SMILESCc1ccc(NC(=O)NC(=O)CN(Cc2cccs2)C[C@@H]2CCCO2)c(C)c1
InChIInChI=1S/C21H27N3O3S/c1-15-7-8-19(16(2)11-15)22-21(26)23-20(25)14-24(12-17-5-3-9-27-17)13-18-6-4-10-28-18/h4,6-8,10-11,17H,3,5,9,12-14H2,1-2H3,(H2,22,23,25,26)/t17-/m0/s1
InChIKeyAJAMZCKRBUCINS-KRWDZBQOSA-N
XLogP3.69
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2,4-dimethylphenyl)carbamoyl]-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]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-(methylcarbamoyl)-2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
CID 9055441
N-(4-chloro-2-methylphenyl)-2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
CID 9055323
N-(4-chloro-2-methylphenyl)-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
CID 9055321
2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]-N-(propan-2-ylcarbamoyl)acetamide
CID 9055459
N-(ethylcarbamoyl)-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
CID 9055379
N-(ethylcarbamoyl)-2-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide
CID 46823289
N-(cyclopropylcarbamoyl)-2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
CID 9055537
2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]-N-(propylcarbamoyl)acetamide
CID 9055471
N-(cyclopentylcarbamoyl)-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
CID 9055373
N-(butylcarbamoyl)-2-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide
CID 17415344
N-(3-methyl-1,2-oxazol-5-yl)-2-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide
CID 18154491
N-[cyclopropyl-(4-methylphenyl)methyl]-2-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide
CID 46527504

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethylphenyl)carbamoyl]-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide?
The IUPAC name of N-[(2,4-dimethylphenyl)carbamoyl]-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide (CID 9055555) is N-[(2,4-dimethylphenyl)carbamoyl]-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide.
What is the SMILES notation for N-[(2,4-dimethylphenyl)carbamoyl]-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide?
The canonical SMILES for N-[(2,4-dimethylphenyl)carbamoyl]-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide is Cc1ccc(NC(=O)NC(=O)CN(Cc2cccs2)C[C@@H]2CCCO2)c(C)c1.
What is the InChIKey of N-[(2,4-dimethylphenyl)carbamoyl]-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide?
The InChIKey is AJAMZCKRBUCINS-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-15-7-8-19(16(2)11-15)22-21(26)23-20(25)14-24(12-17-5-3-9-27-17)13-18-6-4-10-28-18/h4,6-8,10-11,17H,3,5,9,12-14H2,1-2H3,(H2,22,23,25,26)/t17-/m0/s1.
What are the key properties of N-[(2,4-dimethylphenyl)carbamoyl]-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide?
N-[(2,4-dimethylphenyl)carbamoyl]-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide has a molecular weight of 401.53 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethylphenyl)carbamoyl]-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide is sourced from PubChem (CID 9055555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).