N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]thiophene-2-carboxamide

C16H18N2O3S — CID 42455962

IUPACN-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]thiophene-2-carboxamide
SMILESCN(C)[C@@H](CNC(=O)c1cccs1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H18N2O3S/c1-18(2)12(9-17-16(19)15-4-3-7-22-15)11-5-6-13-14(8-11)21-10-20-13/h3-8,12H,9-10H2,1-2H3,(H,17,19)/t12-/m0/s1
InChIKeyXTLVIXYFIORNCT-LBPRGKRZSA-N
MW318.40 g/mol
LogP2.51
Rot. Bonds5

About N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]thiophene-2-carboxamide

N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]thiophene-2-carboxamide (PubChem CID 42455962) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]thiophene-2-carboxamide
PubChem CID42455962
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC NameN-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]thiophene-2-carboxamide
SMILESCN(C)[C@@H](CNC(=O)c1cccs1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H18N2O3S/c1-18(2)12(9-17-16(19)15-4-3-7-22-15)11-5-6-13-14(8-11)21-10-20-13/h3-8,12H,9-10H2,1-2H3,(H,17,19)/t12-/m0/s1
InChIKeyXTLVIXYFIORNCT-LBPRGKRZSA-N
XLogP2.51
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]thiophene-2-carboxamide
CID 7285718
N-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]thiophene-2-carboxamide
CID 94317247
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-4-(trifluoromethyl)benzamide
CID 42456370
N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3,4-dichlorobenzamide
CID 110287451
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]thiophene-2-carboxamide
CID 92693436
1-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3-(2-methoxyethyl)urea
CID 110306573
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3,4-dimethoxybenzamide
CID 42456106
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-2,4-dimethylpyrimidine-5-carboxamide
CID 51498894
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-2-ethyl-3-methyl-1H-indole-5-carboxamide
CID 51498846
N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3-tert-butyl-5-methyl-1,2-oxazole-4-carboxamide
CID 110427593
3-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
CID 64528353
N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-4-(2-methylphenyl)butanamide
CID 110427605

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]thiophene-2-carboxamide (CID 42455962) is N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]thiophene-2-carboxamide is CN(C)[C@@H](CNC(=O)c1cccs1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]thiophene-2-carboxamide?
The InChIKey is XTLVIXYFIORNCT-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-18(2)12(9-17-16(19)15-4-3-7-22-15)11-5-6-13-14(8-11)21-10-20-13/h3-8,12H,9-10H2,1-2H3,(H,17,19)/t12-/m0/s1.
What are the key properties of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]thiophene-2-carboxamide?
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]thiophene-2-carboxamide has a molecular weight of 318.40 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 42455962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).