3,4,5-triethoxy-N-[(3-methoxythiolan-3-yl)methyl]benzamide

C19H29NO5S — CID 90584342

IUPAC3,4,5-triethoxy-N-[(3-methoxythiolan-3-yl)methyl]benzamide
SMILESCCOc1cc(C(=O)NCC2(OC)CCSC2)cc(OCC)c1OCC
InChIInChI=1S/C19H29NO5S/c1-5-23-15-10-14(11-16(24-6-2)17(15)25-7-3)18(21)20-12-19(22-4)8-9-26-13-19/h10-11H,5-9,12-13H2,1-4H3,(H,20,21)
InChIKeyOWJCFSPFQCEPRR-UHFFFAOYSA-N
MW383.51 g/mol
LogP3.13
Rot. Bonds10

About 3,4,5-triethoxy-N-[(3-methoxythiolan-3-yl)methyl]benzamide

3,4,5-triethoxy-N-[(3-methoxythiolan-3-yl)methyl]benzamide (PubChem CID 90584342) has the molecular formula C19H29NO5S and a molecular weight of 383.51 g/mol. Its IUPAC name is 3,4,5-triethoxy-N-[(3-methoxythiolan-3-yl)methyl]benzamide.

Molecular Properties

Compound Name3,4,5-triethoxy-N-[(3-methoxythiolan-3-yl)methyl]benzamide
PubChem CID90584342
Molecular FormulaC19H29NO5S
Molecular Weight383.51 g/mol
Exact Mass383.18
IUPAC Name3,4,5-triethoxy-N-[(3-methoxythiolan-3-yl)methyl]benzamide
SMILESCCOc1cc(C(=O)NCC2(OC)CCSC2)cc(OCC)c1OCC
InChIInChI=1S/C19H29NO5S/c1-5-23-15-10-14(11-16(24-6-2)17(15)25-7-3)18(21)20-12-19(22-4)8-9-26-13-19/h10-11H,5-9,12-13H2,1-4H3,(H,20,21)
InChIKeyOWJCFSPFQCEPRR-UHFFFAOYSA-N
XLogP3.13
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-methoxythiolan-3-yl)methyl]furan-3-carboxamide
CID 71804880
2-ethyl-N-[(3-methoxythiolan-3-yl)methyl]butanamide
CID 90584234
N-[[(3S)-3-methoxythiolan-3-yl]methyl]naphthalene-1-carboxamide
CID 97414613
3,4,5-triethoxy-N-[(1-phenylcyclopropyl)methyl]benzamide
CID 42145585
N-[(3-methoxythiolan-3-yl)methyl]-4-methyl-3-nitrobenzamide
CID 90584286
4-[[(3,4,5-triethoxybenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 120541564
2-ethylsulfanyl-N-[(3-methoxythiolan-3-yl)methyl]benzamide
CID 90584295
N-(2-methoxyethyl)-N'-[(3-methoxythiolan-3-yl)methyl]oxamide
CID 90584430
N-[2-(dimethylamino)ethyl]-3,4,5-triethoxybenzamide
CID 756601
N-[[(3S)-3-methoxythiolan-3-yl]methyl]-1-methyl-2-oxopyridine-3-carboxamide
CID 97414576
N-[(3-methoxythiolan-3-yl)methyl]-2-(4-phenylphenyl)acetamide
CID 90584326
1-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxythiolan-3-yl)methyl]urea
CID 90584533

Frequently Asked Questions

What is the IUPAC name of 3,4,5-triethoxy-N-[(3-methoxythiolan-3-yl)methyl]benzamide?
The IUPAC name of 3,4,5-triethoxy-N-[(3-methoxythiolan-3-yl)methyl]benzamide (CID 90584342) is 3,4,5-triethoxy-N-[(3-methoxythiolan-3-yl)methyl]benzamide.
What is the SMILES notation for 3,4,5-triethoxy-N-[(3-methoxythiolan-3-yl)methyl]benzamide?
The canonical SMILES for 3,4,5-triethoxy-N-[(3-methoxythiolan-3-yl)methyl]benzamide is CCOc1cc(C(=O)NCC2(OC)CCSC2)cc(OCC)c1OCC.
What is the InChIKey of 3,4,5-triethoxy-N-[(3-methoxythiolan-3-yl)methyl]benzamide?
The InChIKey is OWJCFSPFQCEPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO5S/c1-5-23-15-10-14(11-16(24-6-2)17(15)25-7-3)18(21)20-12-19(22-4)8-9-26-13-19/h10-11H,5-9,12-13H2,1-4H3,(H,20,21).
What are the key properties of 3,4,5-triethoxy-N-[(3-methoxythiolan-3-yl)methyl]benzamide?
3,4,5-triethoxy-N-[(3-methoxythiolan-3-yl)methyl]benzamide has a molecular weight of 383.51 g/mol, XLogP of 3.13, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triethoxy-N-[(3-methoxythiolan-3-yl)methyl]benzamide is sourced from PubChem (CID 90584342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).