N-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]thiophene-2-carboxamide

C16H16N2O4S — CID 40972437

IUPACN-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]thiophene-2-carboxamide
SMILESO=C(CNC(=O)c1cccs1)NC[C@H]1COc2ccccc2O1
InChIInChI=1S/C16H16N2O4S/c19-15(9-18-16(20)14-6-3-7-23-14)17-8-11-10-21-12-4-1-2-5-13(12)22-11/h1-7,11H,8-10H2,(H,17,19)(H,18,20)/t11-/m0/s1
InChIKeyZUTSDQXFUGFPHF-NSHDSACASA-N
MW332.38 g/mol
LogP1.43
Rot. Bonds5

About N-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]thiophene-2-carboxamide

N-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 40972437) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is N-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]thiophene-2-carboxamide
PubChem CID40972437
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC NameN-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]thiophene-2-carboxamide
SMILESO=C(CNC(=O)c1cccs1)NC[C@H]1COc2ccccc2O1
InChIInChI=1S/C16H16N2O4S/c19-15(9-18-16(20)14-6-3-7-23-14)17-8-11-10-21-12-4-1-2-5-13(12)22-11/h1-7,11H,8-10H2,(H,17,19)(H,18,20)/t11-/m0/s1
InChIKeyZUTSDQXFUGFPHF-NSHDSACASA-N
XLogP1.43
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 41236792
N-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-2-phenylacetamide
CID 41088932
N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]-2-methylbenzamide
CID 51166783
N-[(2S)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 38213779
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(methylamino)acetamide
CID 60686684
N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]-3,4-dimethylbenzamide
CID 51166808
N-(oxiran-2-ylmethyl)thiophene-2-carboxamide
CID 102548401
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-thiophen-2-ylurea
CID 108889241
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]adamantane-1-carboxamide
CID 51166811
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(propan-2-ylamino)acetamide
CID 60683085
N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]cyclohexanecarboxamide
CID 16582894

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]thiophene-2-carboxamide (CID 40972437) is N-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]thiophene-2-carboxamide is O=C(CNC(=O)c1cccs1)NC[C@H]1COc2ccccc2O1.
What is the InChIKey of N-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is ZUTSDQXFUGFPHF-NSHDSACASA-N. The full InChI is InChI=1S/C16H16N2O4S/c19-15(9-18-16(20)14-6-3-7-23-14)17-8-11-10-21-12-4-1-2-5-13(12)22-11/h1-7,11H,8-10H2,(H,17,19)(H,18,20)/t11-/m0/s1.
What are the key properties of N-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]thiophene-2-carboxamide?
N-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 332.38 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 40972437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).