N-[(4-bromothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylcyclopentane-1-carboxamide

C20H22BrNO3S — CID 55742854

IUPACN-[(4-bromothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylcyclopentane-1-carboxamide
SMILESCN(Cc1cc(Br)cs1)C(=O)C1(c2ccc3c(c2)OCCO3)CCCC1
InChIInChI=1S/C20H22BrNO3S/c1-22(12-16-11-15(21)13-26-16)19(23)20(6-2-3-7-20)14-4-5-17-18(10-14)25-9-8-24-17/h4-5,10-11,13H,2-3,6-9,12H2,1H3
InChIKeyUBTQNXPXRDQDQD-UHFFFAOYSA-N
MW436.37 g/mol
LogP4.75
Rot. Bonds4

About N-[(4-bromothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylcyclopentane-1-carboxamide

N-[(4-bromothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylcyclopentane-1-carboxamide (PubChem CID 55742854) has the molecular formula C20H22BrNO3S and a molecular weight of 436.37 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylcyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylcyclopentane-1-carboxamide
PubChem CID55742854
Molecular FormulaC20H22BrNO3S
Molecular Weight436.37 g/mol
Exact Mass435.05
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylcyclopentane-1-carboxamide
SMILESCN(Cc1cc(Br)cs1)C(=O)C1(c2ccc3c(c2)OCCO3)CCCC1
InChIInChI=1S/C20H22BrNO3S/c1-22(12-16-11-15(21)13-26-16)19(23)20(6-2-3-7-20)14-4-5-17-18(10-14)25-9-8-24-17/h4-5,10-11,13H,2-3,6-9,12H2,1H3
InChIKeyUBTQNXPXRDQDQD-UHFFFAOYSA-N
XLogP4.75
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.37
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[(4-bromothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylcyclopentane-1-carboxamide with MolForge

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Related Compounds

1-(4-aminophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylcyclopropane-1-carboxamide
CID 115913456
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]cyclopentane-1-carboxamide
CID 55452456
1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carbohydrazide
CID 116844402
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylcyclopropane-1-carbohydrazide
CID 116846036
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(methylaminomethyl)cyclobutane-1-carboxamide
CID 115183743
bis[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanone
CID 19973671
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-N-methylcyclobutane-1-carboxamide
CID 9168076
1-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)cyclopentane-1-carboxamide
CID 46418726
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-methyl-5-(propanoylamino)phenyl]cyclopentane-1-carboxamide
CID 55779910
N-[(4-bromophenyl)methyl]-N-methyl-1-phenylcyclobutane-1-carboxamide
CID 55429305
1-(3-bromophenyl)-N-(cyclopropylmethyl)-N-methylcyclopentane-1-carboxamide
CID 87025793
1-[(4-bromothiophen-2-yl)methyl]-1-methylurea
CID 61059409

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylcyclopentane-1-carboxamide?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylcyclopentane-1-carboxamide (CID 55742854) is N-[(4-bromothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylcyclopentane-1-carboxamide.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylcyclopentane-1-carboxamide?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylcyclopentane-1-carboxamide is CN(Cc1cc(Br)cs1)C(=O)C1(c2ccc3c(c2)OCCO3)CCCC1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylcyclopentane-1-carboxamide?
The InChIKey is UBTQNXPXRDQDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO3S/c1-22(12-16-11-15(21)13-26-16)19(23)20(6-2-3-7-20)14-4-5-17-18(10-14)25-9-8-24-17/h4-5,10-11,13H,2-3,6-9,12H2,1H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylcyclopentane-1-carboxamide?
N-[(4-bromothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylcyclopentane-1-carboxamide has a molecular weight of 436.37 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylcyclopentane-1-carboxamide is sourced from PubChem (CID 55742854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).