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N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,3-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide

C27H31N3O5S — CID 3683889

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

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(2,3-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
SMILESCOCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)C(=O)Nc1cccc(C)c1C
InChIInChI=1S/C27H31N3O5S/c1-19-6-4-8-23(20(19)2)28-27(32)29(11-12-33-3)17-26(31)30(16-22-7-5-13-36-22)15-21-9-10-24-25(14-21)35-18-34-24/h4-10,13-14H,11-12,15-18H2,1-3H3,(H,28,32)
InChIKeyLWECONILXKKGBX-UHFFFAOYSA-N
MW509.63 g/mol
LogP4.80
Rot. Bonds10

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,3-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,3-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 3683889) has the molecular formula C27H31N3O5S and a molecular weight of 509.63 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,3-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(2,3-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID3683889
Molecular FormulaC27H31N3O5S
Molecular Weight509.63 g/mol
Exact Mass509.20
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(2,3-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
SMILESCOCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)C(=O)Nc1cccc(C)c1C
InChIInChI=1S/C27H31N3O5S/c1-19-6-4-8-23(20(19)2)28-27(32)29(11-12-33-3)17-26(31)30(16-22-7-5-13-36-22)15-21-9-10-24-25(14-21)35-18-34-24/h4-10,13-14H,11-12,15-18H2,1-3H3,(H,28,32)
InChIKeyLWECONILXKKGBX-UHFFFAOYSA-N
XLogP4.80
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,3-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,3-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide (CID 3683889) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,3-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,3-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,3-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide is COCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)C(=O)Nc1cccc(C)c1C.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,3-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is LWECONILXKKGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5S/c1-19-6-4-8-23(20(19)2)28-27(32)29(11-12-33-3)17-26(31)30(16-22-7-5-13-36-22)15-21-9-10-24-25(14-21)35-18-34-24/h4-10,13-14H,11-12,15-18H2,1-3H3,(H,28,32).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,3-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,3-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 509.63 g/mol, XLogP of 4.80, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,3-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 3683889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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