N-[(3S)-1,1-dioxothiolan-3-yl]-3-ethoxy-N-methyl-4-(pyridin-4-ylmethoxy)benzamide

C20H24N2O5S — CID 39125492

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-3-ethoxy-N-methyl-4-(pyridin-4-ylmethoxy)benzamide
SMILESCCOc1cc(C(=O)N(C)[C@H]2CCS(=O)(=O)C2)ccc1OCc1ccncc1
InChIInChI=1S/C20H24N2O5S/c1-3-26-19-12-16(20(23)22(2)17-8-11-28(24,25)14-17)4-5-18(19)27-13-15-6-9-21-10-7-15/h4-7,9-10,12,17H,3,8,11,13-14H2,1-2H3/t17-/m0/s1
InChIKeyFTERDIMWNXUSQN-KRWDZBQOSA-N
MW404.49 g/mol
LogP2.32
Rot. Bonds7

About N-[(3S)-1,1-dioxothiolan-3-yl]-3-ethoxy-N-methyl-4-(pyridin-4-ylmethoxy)benzamide

N-[(3S)-1,1-dioxothiolan-3-yl]-3-ethoxy-N-methyl-4-(pyridin-4-ylmethoxy)benzamide (PubChem CID 39125492) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-3-ethoxy-N-methyl-4-(pyridin-4-ylmethoxy)benzamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-3-ethoxy-N-methyl-4-(pyridin-4-ylmethoxy)benzamide
PubChem CID39125492
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-3-ethoxy-N-methyl-4-(pyridin-4-ylmethoxy)benzamide
SMILESCCOc1cc(C(=O)N(C)[C@H]2CCS(=O)(=O)C2)ccc1OCc1ccncc1
InChIInChI=1S/C20H24N2O5S/c1-3-26-19-12-16(20(23)22(2)17-8-11-28(24,25)14-17)4-5-18(19)27-13-15-6-9-21-10-7-15/h4-7,9-10,12,17H,3,8,11,13-14H2,1-2H3/t17-/m0/s1
InChIKeyFTERDIMWNXUSQN-KRWDZBQOSA-N
XLogP2.32
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzamide
CID 7259607
N-[(3R)-1,1-dioxothiolan-3-yl]-4-(methoxymethyl)-N-methylbenzamide
CID 38832034
1-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-1,1-dioxothiolan-3-yl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 27279993
methyl 3-[[3-ethoxy-4-(pyridin-4-ylmethoxy)benzoyl]-methylamino]propanoate
CID 55882942
N-(1,1-dioxothiolan-3-yl)-3-ethoxy-N-methylnaphthalene-2-carboxamide
CID 18132097
N-(1,1-dioxothiolan-3-yl)-N-methyl-4-propylbenzamide
CID 47719707
3-ethoxy-N'-(4-ethylbenzoyl)-4-(pyridin-4-ylmethoxy)benzohydrazide
CID 55576010
N-[2-(3,4-diethoxyphenyl)ethyl]-3-ethoxy-4-(pyridin-4-ylmethoxy)benzamide
CID 46535133
N-(1-adamantylmethyl)-3-ethoxy-4-(pyridin-4-ylmethoxy)benzamide
CID 37267231
3-ethoxy-N-[(1R,2R)-2-hydroxycyclopentyl]-N-methyl-4-(pyridin-3-ylmethoxy)benzamide
CID 126798729
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-4-propan-2-yloxybenzamide
CID 110762432
N-(1,1-dioxothiolan-3-yl)-2-(N-ethylanilino)-N-methylpyridine-4-carboxamide
CID 109173420

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-3-ethoxy-N-methyl-4-(pyridin-4-ylmethoxy)benzamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-3-ethoxy-N-methyl-4-(pyridin-4-ylmethoxy)benzamide (CID 39125492) is N-[(3S)-1,1-dioxothiolan-3-yl]-3-ethoxy-N-methyl-4-(pyridin-4-ylmethoxy)benzamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-3-ethoxy-N-methyl-4-(pyridin-4-ylmethoxy)benzamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-3-ethoxy-N-methyl-4-(pyridin-4-ylmethoxy)benzamide is CCOc1cc(C(=O)N(C)[C@H]2CCS(=O)(=O)C2)ccc1OCc1ccncc1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-3-ethoxy-N-methyl-4-(pyridin-4-ylmethoxy)benzamide?
The InChIKey is FTERDIMWNXUSQN-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-3-26-19-12-16(20(23)22(2)17-8-11-28(24,25)14-17)4-5-18(19)27-13-15-6-9-21-10-7-15/h4-7,9-10,12,17H,3,8,11,13-14H2,1-2H3/t17-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-3-ethoxy-N-methyl-4-(pyridin-4-ylmethoxy)benzamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-3-ethoxy-N-methyl-4-(pyridin-4-ylmethoxy)benzamide has a molecular weight of 404.49 g/mol, XLogP of 2.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-3-ethoxy-N-methyl-4-(pyridin-4-ylmethoxy)benzamide is sourced from PubChem (CID 39125492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).