N-[(3R)-1,1-dioxothiolan-3-yl]-4-[[3-(2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide

C24H29NO5S — CID 129459310

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-4-[[3-(2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
SMILESCOc1ccccc1-c1cccc(CC2(C(=O)N[C@@H]3CCS(=O)(=O)C3)CCOCC2)c1
InChIInChI=1S/C24H29NO5S/c1-29-22-8-3-2-7-21(22)19-6-4-5-18(15-19)16-24(10-12-30-13-11-24)23(26)25-20-9-14-31(27,28)17-20/h2-8,15,20H,9-14,16-17H2,1H3,(H,25,26)/t20-/m1/s1
InChIKeyWYEGYZPDABBIBI-HXUWFJFHSA-N
MW443.57 g/mol
LogP3.00
Rot. Bonds6

About N-[(3R)-1,1-dioxothiolan-3-yl]-4-[[3-(2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide

N-[(3R)-1,1-dioxothiolan-3-yl]-4-[[3-(2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide (PubChem CID 129459310) has the molecular formula C24H29NO5S and a molecular weight of 443.57 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-4-[[3-(2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-4-[[3-(2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
PubChem CID129459310
Molecular FormulaC24H29NO5S
Molecular Weight443.57 g/mol
Exact Mass443.18
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-4-[[3-(2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
SMILESCOc1ccccc1-c1cccc(CC2(C(=O)N[C@@H]3CCS(=O)(=O)C3)CCOCC2)c1
InChIInChI=1S/C24H29NO5S/c1-29-22-8-3-2-7-21(22)19-6-4-5-18(15-19)16-24(10-12-30-13-11-24)23(26)25-20-9-14-31(27,28)17-20/h2-8,15,20H,9-14,16-17H2,1H3,(H,25,26)/t20-/m1/s1
InChIKeyWYEGYZPDABBIBI-HXUWFJFHSA-N
XLogP3.00
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-4-[[4-(2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 132779272
4-benzyl-N-(1,1-dioxothiolan-3-yl)oxane-4-carboxamide
CID 110090611
N-cyclopentyl-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 129458761
N-(2-methoxyethyl)-4-[[3-(2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 95805201
N-butan-2-yl-4-[[3-(2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 110082331
4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-[(3R)-oxan-3-yl]oxane-4-carboxamide
CID 129457040
N-[3-(dimethylamino)propyl]-4-[[3-(2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 110087861
4-[[4-(2-methoxyphenyl)phenyl]methyl]-N-[(3S)-oxan-3-yl]oxane-4-carboxamide
CID 129458009
4-[[3-(2-methoxyphenyl)phenyl]methyl]-N-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]oxane-4-carboxamide
CID 124964866
4-[[3-(2-methoxyphenyl)phenyl]methyl]-N-(1-pyrrolidin-1-ylpropan-2-yl)oxane-4-carboxamide
CID 110088909
N-[(3S)-1,1-dioxothiolan-3-yl]-4-[(3-fluorophenyl)methyl]-1-methylpiperidine-4-carboxamide
CID 124999884
N-[(2S)-butan-2-yl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 124938836

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-4-[[3-(2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-4-[[3-(2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide (CID 129459310) is N-[(3R)-1,1-dioxothiolan-3-yl]-4-[[3-(2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-4-[[3-(2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-4-[[3-(2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide is COc1ccccc1-c1cccc(CC2(C(=O)N[C@@H]3CCS(=O)(=O)C3)CCOCC2)c1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-4-[[3-(2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide?
The InChIKey is WYEGYZPDABBIBI-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H29NO5S/c1-29-22-8-3-2-7-21(22)19-6-4-5-18(15-19)16-24(10-12-30-13-11-24)23(26)25-20-9-14-31(27,28)17-20/h2-8,15,20H,9-14,16-17H2,1H3,(H,25,26)/t20-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-4-[[3-(2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-4-[[3-(2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide has a molecular weight of 443.57 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-4-[[3-(2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide is sourced from PubChem (CID 129459310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).