N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide

C21H29NO4S2 — CID 97258871

IUPACN-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide
SMILESO=C(COc1ccc(C2SCCCS2)cc1)NC[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C21H29NO4S2/c23-19(22-13-18-14-25-21(26-18)9-2-1-3-10-21)15-24-17-7-5-16(6-8-17)20-27-11-4-12-28-20/h5-8,18,20H,1-4,9-15H2,(H,22,23)/t18-/m0/s1
InChIKeyWTQUIVVXRIAQMC-SFHVURJKSA-N
MW423.60 g/mol
LogP4.13
Rot. Bonds6

About N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide

N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide (PubChem CID 97258871) has the molecular formula C21H29NO4S2 and a molecular weight of 423.60 g/mol. Its IUPAC name is N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide.

Molecular Properties

Compound NameN-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide
PubChem CID97258871
Molecular FormulaC21H29NO4S2
Molecular Weight423.60 g/mol
Exact Mass423.15
IUPAC NameN-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide
SMILESO=C(COc1ccc(C2SCCCS2)cc1)NC[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C21H29NO4S2/c23-19(22-13-18-14-25-21(26-18)9-2-1-3-10-21)15-24-17-7-5-16(6-8-17)20-27-11-4-12-28-20/h5-8,18,20H,1-4,9-15H2,(H,22,23)/t18-/m0/s1
InChIKeyWTQUIVVXRIAQMC-SFHVURJKSA-N
XLogP4.13
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-4-ethoxybenzamide
CID 18583806
N-cyclooctyl-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide
CID 55382021
N-(1-cyanocyclopentyl)-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide
CID 86913662
2-[4-(1,3-dithian-2-yl)phenoxy]-N-(2-phenylethyl)acetamide
CID 17478347
N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3-phenylpropanamide
CID 7423508
2-[4-(1,3-dithian-2-yl)phenoxy]-N-(piperidin-3-ylmethyl)acetamide;hydrochloride
CID 119460626
2-[4-(1,3-dithian-2-yl)phenoxy]-N-(pyridin-2-ylmethyl)acetamide
CID 51218811
N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-N'-[(4-methoxyphenyl)methyl]oxamide
CID 7645804
N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3-thiophen-3-ylpropanamide
CID 94220216
4-butoxy-N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]benzamide
CID 41412206
2-[4-(1,3-dithian-2-yl)phenoxy]-N-[2-(N-methylanilino)ethyl]acetamide
CID 25395818
(2R)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]propanoic acid
CID 75429449

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide?
The IUPAC name of N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide (CID 97258871) is N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide.
What is the SMILES notation for N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide?
The canonical SMILES for N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide is O=C(COc1ccc(C2SCCCS2)cc1)NC[C@H]1COC2(CCCCC2)O1.
What is the InChIKey of N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide?
The InChIKey is WTQUIVVXRIAQMC-SFHVURJKSA-N. The full InChI is InChI=1S/C21H29NO4S2/c23-19(22-13-18-14-25-21(26-18)9-2-1-3-10-21)15-24-17-7-5-16(6-8-17)20-27-11-4-12-28-20/h5-8,18,20H,1-4,9-15H2,(H,22,23)/t18-/m0/s1.
What are the key properties of N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide?
N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide has a molecular weight of 423.60 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide is sourced from PubChem (CID 97258871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).