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

C26H34N2O5S — CID 4992942

IUPACN-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide
SMILESCOCCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)C(=O)C1CCCCC1
InChIInChI=1S/C26H34N2O5S/c1-31-13-6-12-27(26(30)21-7-3-2-4-8-21)18-25(29)28(17-22-9-5-14-34-22)16-20-10-11-23-24(15-20)33-19-32-23/h5,9-11,14-15,21H,2-4,6-8,12-13,16-19H2,1H3
InChIKeySRWWBSHRCYSCBK-UHFFFAOYSA-N
MW486.63 g/mol
LogP4.45
Rot. Bonds11

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

N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide (PubChem CID 4992942) has the molecular formula C26H34N2O5S and a molecular weight of 486.63 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide
PubChem CID4992942
Molecular FormulaC26H34N2O5S
Molecular Weight486.63 g/mol
Exact Mass486.22
IUPAC NameN-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide
SMILESCOCCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)C(=O)C1CCCCC1
InChIInChI=1S/C26H34N2O5S/c1-31-13-6-12-27(26(30)21-7-3-2-4-8-21)18-25(29)28(17-22-9-5-14-34-22)16-20-10-11-23-24(15-20)33-19-32-23/h5,9-11,14-15,21H,2-4,6-8,12-13,16-19H2,1H3
InChIKeySRWWBSHRCYSCBK-UHFFFAOYSA-N
XLogP4.45
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.63
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclopentanecarboxamide
CID 3691170
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chloroacetyl)-(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4071531
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]-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-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclopentanecarboxamide
CID 3649570
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)cyclohexanecarboxamide
CID 3874760
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide?
The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide (CID 4992942) is N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide.
What is the SMILES notation for N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide?
The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide is COCCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)C(=O)C1CCCCC1.
What is the InChIKey of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide?
The InChIKey is SRWWBSHRCYSCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O5S/c1-31-13-6-12-27(26(30)21-7-3-2-4-8-21)18-25(29)28(17-22-9-5-14-34-22)16-20-10-11-23-24(15-20)33-19-32-23/h5,9-11,14-15,21H,2-4,6-8,12-13,16-19H2,1H3.
What are the key properties of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide?
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide has a molecular weight of 486.63 g/mol, XLogP of 4.45, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide is sourced from PubChem (CID 4992942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).