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N-benzyl-2-[(2,6-dichlorophenyl)carbamoyl-(2-methylbutyl)amino]-N-(thiophen-2-ylmethyl)acetamide

C26H29Cl2N3O2S — CID 4037489

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-benzyl-2-[(2,6-dichlorophenyl)carbamoyl-(2-methylbutyl)amino]-N-(thiophen-2-ylmethyl)acetamide
SMILESCCC(C)CN(CC(=O)N(Cc1ccccc1)Cc1cccs1)C(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C26H29Cl2N3O2S/c1-3-19(2)15-31(26(33)29-25-22(27)12-7-13-23(25)28)18-24(32)30(17-21-11-8-14-34-21)16-20-9-5-4-6-10-20/h4-14,19H,3,15-18H2,1-2H3,(H,29,33)
InChIKeyPWHGGZXEQNUQLD-UHFFFAOYSA-N
MW518.51 g/mol
LogP7.16
Rot. Bonds10

About N-benzyl-2-[(2,6-dichlorophenyl)carbamoyl-(2-methylbutyl)amino]-N-(thiophen-2-ylmethyl)acetamide

N-benzyl-2-[(2,6-dichlorophenyl)carbamoyl-(2-methylbutyl)amino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 4037489) has the molecular formula C26H29Cl2N3O2S and a molecular weight of 518.51 g/mol. Its IUPAC name is N-benzyl-2-[(2,6-dichlorophenyl)carbamoyl-(2-methylbutyl)amino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(2,6-dichlorophenyl)carbamoyl-(2-methylbutyl)amino]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID4037489
Molecular FormulaC26H29Cl2N3O2S
Molecular Weight518.51 g/mol
Exact Mass517.14
IUPAC NameN-benzyl-2-[(2,6-dichlorophenyl)carbamoyl-(2-methylbutyl)amino]-N-(thiophen-2-ylmethyl)acetamide
SMILESCCC(C)CN(CC(=O)N(Cc1ccccc1)Cc1cccs1)C(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C26H29Cl2N3O2S/c1-3-19(2)15-31(26(33)29-25-22(27)12-7-13-23(25)28)18-24(32)30(17-21-11-8-14-34-21)16-20-9-5-4-6-10-20/h4-14,19H,3,15-18H2,1-2H3,(H,29,33)
InChIKeyPWHGGZXEQNUQLD-UHFFFAOYSA-N
XLogP7.16
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.51
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2,6-dichlorophenyl)carbamoyl-(2-methylbutyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of N-benzyl-2-[(2,6-dichlorophenyl)carbamoyl-(2-methylbutyl)amino]-N-(thiophen-2-ylmethyl)acetamide (CID 4037489) is N-benzyl-2-[(2,6-dichlorophenyl)carbamoyl-(2-methylbutyl)amino]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for N-benzyl-2-[(2,6-dichlorophenyl)carbamoyl-(2-methylbutyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for N-benzyl-2-[(2,6-dichlorophenyl)carbamoyl-(2-methylbutyl)amino]-N-(thiophen-2-ylmethyl)acetamide is CCC(C)CN(CC(=O)N(Cc1ccccc1)Cc1cccs1)C(=O)Nc1c(Cl)cccc1Cl.
What is the InChIKey of N-benzyl-2-[(2,6-dichlorophenyl)carbamoyl-(2-methylbutyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is PWHGGZXEQNUQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2N3O2S/c1-3-19(2)15-31(26(33)29-25-22(27)12-7-13-23(25)28)18-24(32)30(17-21-11-8-14-34-21)16-20-9-5-4-6-10-20/h4-14,19H,3,15-18H2,1-2H3,(H,29,33).
What are the key properties of N-benzyl-2-[(2,6-dichlorophenyl)carbamoyl-(2-methylbutyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
N-benzyl-2-[(2,6-dichlorophenyl)carbamoyl-(2-methylbutyl)amino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 518.51 g/mol, XLogP of 7.16, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(2,6-dichlorophenyl)carbamoyl-(2-methylbutyl)amino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 4037489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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