2-[1,3-benzodioxol-5-yl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide

C26H29N3O4S — CID 652452

IUPAC2-[1,3-benzodioxol-5-yl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide
SMILESCn1cccc1C(C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H29N3O4S/c1-28-13-5-10-21(28)25(26(31)27-18-7-3-2-4-8-18)29(24(30)16-20-9-6-14-34-20)19-11-12-22-23(15-19)33-17-32-22/h5-6,9-15,18,25H,2-4,7-8,16-17H2,1H3,(H,27,31)
InChIKeyOKBRSHSCBXYHHB-UHFFFAOYSA-N
MW479.60 g/mol
LogP4.58
Rot. Bonds7

About 2-[1,3-benzodioxol-5-yl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide

2-[1,3-benzodioxol-5-yl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide (PubChem CID 652452) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-yl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-yl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide
PubChem CID652452
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC Name2-[1,3-benzodioxol-5-yl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide
SMILESCn1cccc1C(C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H29N3O4S/c1-28-13-5-10-21(28)25(26(31)27-18-7-3-2-4-8-18)29(24(30)16-20-9-6-14-34-20)19-11-12-22-23(15-19)33-17-32-22/h5-6,9-15,18,25H,2-4,7-8,16-17H2,1H3,(H,27,31)
InChIKeyOKBRSHSCBXYHHB-UHFFFAOYSA-N
XLogP4.58
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-yl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide?
The IUPAC name of 2-[1,3-benzodioxol-5-yl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide (CID 652452) is 2-[1,3-benzodioxol-5-yl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide.
What is the SMILES notation for 2-[1,3-benzodioxol-5-yl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide?
The canonical SMILES for 2-[1,3-benzodioxol-5-yl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide is Cn1cccc1C(C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[1,3-benzodioxol-5-yl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide?
The InChIKey is OKBRSHSCBXYHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-28-13-5-10-21(28)25(26(31)27-18-7-3-2-4-8-18)29(24(30)16-20-9-6-14-34-20)19-11-12-22-23(15-19)33-17-32-22/h5-6,9-15,18,25H,2-4,7-8,16-17H2,1H3,(H,27,31).
What are the key properties of 2-[1,3-benzodioxol-5-yl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide?
2-[1,3-benzodioxol-5-yl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide has a molecular weight of 479.60 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzodioxol-5-yl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide is sourced from PubChem (CID 652452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).