N-[cyclopentyl(thiophen-2-yl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide

C22H25NO4S — CID 47031466

IUPACN-[cyclopentyl(thiophen-2-yl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
SMILESO=C(CCC(=O)c1ccc2c(c1)OCCO2)NC(c1cccs1)C1CCCC1
InChIInChI=1S/C22H25NO4S/c24-17(16-7-9-18-19(14-16)27-12-11-26-18)8-10-21(25)23-22(15-4-1-2-5-15)20-6-3-13-28-20/h3,6-7,9,13-15,22H,1-2,4-5,8,10-12H2,(H,23,25)
InChIKeyCNTZLZCVYABUDW-UHFFFAOYSA-N
MW399.51 g/mol
LogP4.53
Rot. Bonds7

About N-[cyclopentyl(thiophen-2-yl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide

N-[cyclopentyl(thiophen-2-yl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide (PubChem CID 47031466) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is N-[cyclopentyl(thiophen-2-yl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[cyclopentyl(thiophen-2-yl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
PubChem CID47031466
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC NameN-[cyclopentyl(thiophen-2-yl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
SMILESO=C(CCC(=O)c1ccc2c(c1)OCCO2)NC(c1cccs1)C1CCCC1
InChIInChI=1S/C22H25NO4S/c24-17(16-7-9-18-19(14-16)27-12-11-26-18)8-10-21(25)23-22(15-4-1-2-5-15)20-6-3-13-28-20/h3,6-7,9,13-15,22H,1-2,4-5,8,10-12H2,(H,23,25)
InChIKeyCNTZLZCVYABUDW-UHFFFAOYSA-N
XLogP4.53
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[cyclopentyl(thiophen-2-yl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide?
The IUPAC name of N-[cyclopentyl(thiophen-2-yl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide (CID 47031466) is N-[cyclopentyl(thiophen-2-yl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide.
What is the SMILES notation for N-[cyclopentyl(thiophen-2-yl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide?
The canonical SMILES for N-[cyclopentyl(thiophen-2-yl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide is O=C(CCC(=O)c1ccc2c(c1)OCCO2)NC(c1cccs1)C1CCCC1.
What is the InChIKey of N-[cyclopentyl(thiophen-2-yl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide?
The InChIKey is CNTZLZCVYABUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4S/c24-17(16-7-9-18-19(14-16)27-12-11-26-18)8-10-21(25)23-22(15-4-1-2-5-15)20-6-3-13-28-20/h3,6-7,9,13-15,22H,1-2,4-5,8,10-12H2,(H,23,25).
What are the key properties of N-[cyclopentyl(thiophen-2-yl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide?
N-[cyclopentyl(thiophen-2-yl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide has a molecular weight of 399.51 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopentyl(thiophen-2-yl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide is sourced from PubChem (CID 47031466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).