N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chloroacetyl)-(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide

C21H25ClN2O5S — CID 4071531

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chloroacetyl)-(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide
SMILESCOCCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)C(=O)CCl
InChIInChI=1S/C21H25ClN2O5S/c1-27-8-3-7-23(20(25)11-22)14-21(26)24(13-17-4-2-9-30-17)12-16-5-6-18-19(10-16)29-15-28-18/h2,4-6,9-10H,3,7-8,11-15H2,1H3
InChIKeyQJJWOVCRSNYCLW-UHFFFAOYSA-N
MW452.96 g/mol
LogP3.11
Rot. Bonds11

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chloroacetyl)-(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chloroacetyl)-(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 4071531) has the molecular formula C21H25ClN2O5S and a molecular weight of 452.96 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chloroacetyl)-(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chloroacetyl)-(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID4071531
Molecular FormulaC21H25ClN2O5S
Molecular Weight452.96 g/mol
Exact Mass452.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chloroacetyl)-(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide
SMILESCOCCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)C(=O)CCl
InChIInChI=1S/C21H25ClN2O5S/c1-27-8-3-7-23(20(25)11-22)14-21(26)24(13-17-4-2-9-30-17)12-16-5-6-18-19(10-16)29-15-28-18/h2,4-6,9-10H,3,7-8,11-15H2,1H3
InChIKeyQJJWOVCRSNYCLW-UHFFFAOYSA-N
XLogP3.11
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-chloro-N-(3-methoxypropyl)butanamide
CID 3656553
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)octanamide
CID 4125431
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)nonanamide
CID 4299500
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclopentanecarboxamide
CID 3691170
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide
CID 4992942
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,4-dichloro-N-(3-methoxypropyl)benzamide
CID 4052614
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide
CID 4639395
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-chloro-N-(2-methoxyethyl)-2,2-dimethylpropanamide
CID 4259895
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-bromophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3397564
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-(trifluoromethyl)benzamide
CID 4147265
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-cyanophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4126758
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4107830

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chloroacetyl)-(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chloroacetyl)-(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide (CID 4071531) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chloroacetyl)-(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chloroacetyl)-(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chloroacetyl)-(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide is COCCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)C(=O)CCl.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chloroacetyl)-(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is QJJWOVCRSNYCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O5S/c1-27-8-3-7-23(20(25)11-22)14-21(26)24(13-17-4-2-9-30-17)12-16-5-6-18-19(10-16)29-15-28-18/h2,4-6,9-10H,3,7-8,11-15H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chloroacetyl)-(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chloroacetyl)-(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 452.96 g/mol, XLogP of 3.11, 11 rotatable bonds, 0 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-chloroacetyl)-(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 4071531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).