N-benzyl-2-[(3,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide

C26H27Cl2N3O3S — CID 3621625

IUPACN-benzyl-2-[(3,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CN(CC1CCCO1)C(=O)Nc1ccc(Cl)c(Cl)c1)N(Cc1ccccc1)Cc1cccs1
InChIInChI=1S/C26H27Cl2N3O3S/c27-23-11-10-20(14-24(23)28)29-26(33)31(16-21-8-4-12-34-21)18-25(32)30(17-22-9-5-13-35-22)15-19-6-2-1-3-7-19/h1-3,5-7,9-11,13-14,21H,4,8,12,15-18H2,(H,29,33)
InChIKeyPGRJACUNDXLKSR-UHFFFAOYSA-N
MW532.49 g/mol
LogP6.30
Rot. Bonds9

About N-benzyl-2-[(3,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide

N-benzyl-2-[(3,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 3621625) has the molecular formula C26H27Cl2N3O3S and a molecular weight of 532.49 g/mol. Its IUPAC name is N-benzyl-2-[(3,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(3,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID3621625
Molecular FormulaC26H27Cl2N3O3S
Molecular Weight532.49 g/mol
Exact Mass531.12
IUPAC NameN-benzyl-2-[(3,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CN(CC1CCCO1)C(=O)Nc1ccc(Cl)c(Cl)c1)N(Cc1ccccc1)Cc1cccs1
InChIInChI=1S/C26H27Cl2N3O3S/c27-23-11-10-20(14-24(23)28)29-26(33)31(16-21-8-4-12-34-21)18-25(32)30(17-22-9-5-13-35-22)15-19-6-2-1-3-7-19/h1-3,5-7,9-11,13-14,21H,4,8,12,15-18H2,(H,29,33)
InChIKeyPGRJACUNDXLKSR-UHFFFAOYSA-N
XLogP6.30
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.49
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-[(4-ethoxyphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3544407
N-benzyl-2-[(3-chloro-4-methylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3498527
N-benzyl-2-[ethylcarbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 7225834
N-benzyl-2-[ethylcarbamoyl(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 5164819
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4126759
N-benzyl-2-[(2-chloroacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 7351254
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-chloro-N-(oxolan-2-ylmethyl)benzamide
CID 4274481
2-[(3,4-dichlorophenyl)carbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 1031249
N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3627765
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopropanecarboxamide
CID 1059704
N-[(4-fluorophenyl)methyl]-2-[oxolan-2-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 5064442
N-benzyl-2-[dimethylcarbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 7217168

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(3,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of N-benzyl-2-[(3,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide (CID 3621625) is N-benzyl-2-[(3,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for N-benzyl-2-[(3,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for N-benzyl-2-[(3,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide is O=C(CN(CC1CCCO1)C(=O)Nc1ccc(Cl)c(Cl)c1)N(Cc1ccccc1)Cc1cccs1.
What is the InChIKey of N-benzyl-2-[(3,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is PGRJACUNDXLKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N3O3S/c27-23-11-10-20(14-24(23)28)29-26(33)31(16-21-8-4-12-34-21)18-25(32)30(17-22-9-5-13-35-22)15-19-6-2-1-3-7-19/h1-3,5-7,9-11,13-14,21H,4,8,12,15-18H2,(H,29,33).
What are the key properties of N-benzyl-2-[(3,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
N-benzyl-2-[(3,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 532.49 g/mol, XLogP of 6.30, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(3,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 3621625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).