N-[(4-methoxythian-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C16H21NO4S — CID 146078301

IUPACN-[(4-methoxythian-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCOC1(CNC(=O)c2cccc3c2OCCO3)CCSCC1
InChIInChI=1S/C16H21NO4S/c1-19-16(5-9-22-10-6-16)11-17-15(18)12-3-2-4-13-14(12)21-8-7-20-13/h2-4H,5-11H2,1H3,(H,17,18)
InChIKeyCONDCQNCNOKJJC-UHFFFAOYSA-N
MW323.41 g/mol
LogP2.10
Rot. Bonds4

About N-[(4-methoxythian-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

N-[(4-methoxythian-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 146078301) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is N-[(4-methoxythian-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxythian-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID146078301
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC NameN-[(4-methoxythian-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCOC1(CNC(=O)c2cccc3c2OCCO3)CCSCC1
InChIInChI=1S/C16H21NO4S/c1-19-16(5-9-22-10-6-16)11-17-15(18)12-3-2-4-13-14(12)21-8-7-20-13/h2-4H,5-11H2,1H3,(H,17,18)
InChIKeyCONDCQNCNOKJJC-UHFFFAOYSA-N
XLogP2.10
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(4-methoxythian-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-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-[[(3S)-3-methoxythiolan-3-yl]methyl]naphthalene-1-carboxamide
CID 97414613
N-[(2-methyl-1,3-dihydroinden-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 126781476
N-[3-(methylamino)propyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 43614601
N-(2-amino-2-oxoethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 63902687
N-(2-chloro-3-methoxypropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 114298845
2-ethylsulfanyl-N-[(3-methoxythiolan-3-yl)methyl]benzamide
CID 90584295
N-[[(3S)-3-methoxythiolan-3-yl]methyl]-1-methyl-2-oxopyridine-3-carboxamide
CID 97414576
N-[2-(2-methylpropanoylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 68725763
N-[2-(2-methylpropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 68725764
N-[2-(methylamino)propyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 103512634
N-(2-hydroxy-3-methylbutyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 115701654
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 62666900

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxythian-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of N-[(4-methoxythian-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 146078301) is N-[(4-methoxythian-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for N-[(4-methoxythian-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for N-[(4-methoxythian-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is COC1(CNC(=O)c2cccc3c2OCCO3)CCSCC1.
What is the InChIKey of N-[(4-methoxythian-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is CONDCQNCNOKJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-19-16(5-9-22-10-6-16)11-17-15(18)12-3-2-4-13-14(12)21-8-7-20-13/h2-4H,5-11H2,1H3,(H,17,18).
What are the key properties of N-[(4-methoxythian-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
N-[(4-methoxythian-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 323.41 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxythian-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 146078301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).