N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide

C23H29NO4S2 — CID 39939424

IUPACN-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide
SMILESCCOc1ccc([C@H](C)NC(=O)COc2ccc(C3SCCS3)cc2)cc1OCC
InChIInChI=1S/C23H29NO4S2/c1-4-26-20-11-8-18(14-21(20)27-5-2)16(3)24-22(25)15-28-19-9-6-17(7-10-19)23-29-12-13-30-23/h6-11,14,16,23H,4-5,12-13,15H2,1-3H3,(H,24,25)/t16-/m0/s1
InChIKeyCYCCHYDOSPAISW-INIZCTEOSA-N
MW447.62 g/mol
LogP5.22
Rot. Bonds10

About N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide

N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide (PubChem CID 39939424) has the molecular formula C23H29NO4S2 and a molecular weight of 447.62 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide
PubChem CID39939424
Molecular FormulaC23H29NO4S2
Molecular Weight447.62 g/mol
Exact Mass447.15
IUPAC NameN-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide
SMILESCCOc1ccc([C@H](C)NC(=O)COc2ccc(C3SCCS3)cc2)cc1OCC
InChIInChI=1S/C23H29NO4S2/c1-4-26-20-11-8-18(14-21(20)27-5-2)16(3)24-22(25)15-28-19-9-6-17(7-10-19)23-29-12-13-30-23/h6-11,14,16,23H,4-5,12-13,15H2,1-3H3,(H,24,25)/t16-/m0/s1
InChIKeyCYCCHYDOSPAISW-INIZCTEOSA-N
XLogP5.22
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.62
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 9428695
N-[1-(4-bromophenyl)ethyl]-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide
CID 55383224
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide
CID 9429421
N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-2-phenylacetamide
CID 7311223
N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-2-(2,4-dimethylphenyl)acetamide
CID 100755758
N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 7936502
2-chloro-N-[1-(3,4-diethoxyphenyl)ethyl]acetamide
CID 3554699
2-(cyclopropylmethylamino)-N-[1-(3,4-diethoxyphenyl)ethyl]acetamide;hydrochloride
CID 119682983
N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide
CID 7719010
N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]-2-(2-methoxyphenyl)acetamide
CID 46415728
3-amino-N-[1-(3,4-diethoxyphenyl)ethyl]butanamide
CID 119683000
3-amino-N-[1-(3,4-diethoxyphenyl)ethyl]propanamide
CID 119267772

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide?
The IUPAC name of N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide (CID 39939424) is N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide.
What is the SMILES notation for N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide?
The canonical SMILES for N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide is CCOc1ccc([C@H](C)NC(=O)COc2ccc(C3SCCS3)cc2)cc1OCC.
What is the InChIKey of N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide?
The InChIKey is CYCCHYDOSPAISW-INIZCTEOSA-N. The full InChI is InChI=1S/C23H29NO4S2/c1-4-26-20-11-8-18(14-21(20)27-5-2)16(3)24-22(25)15-28-19-9-6-17(7-10-19)23-29-12-13-30-23/h6-11,14,16,23H,4-5,12-13,15H2,1-3H3,(H,24,25)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide?
N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide has a molecular weight of 447.62 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide is sourced from PubChem (CID 39939424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).