N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide

C23H25NO5S2 — CID 29133222

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESCOc1cccc(CN(C(=O)C2=C(c3ccccc3)SCCO2)[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C23H25NO5S2/c1-28-20-9-5-6-17(14-20)15-24(19-10-13-31(26,27)16-19)23(25)21-22(30-12-11-29-21)18-7-3-2-4-8-18/h2-9,14,19H,10-13,15-16H2,1H3/t19-/m0/s1
InChIKeyPCPHJYKBBIZZAW-IBGZPJMESA-N
MW459.59 g/mol
LogP3.34
Rot. Bonds6

About N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide

N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide (PubChem CID 29133222) has the molecular formula C23H25NO5S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide
PubChem CID29133222
Molecular FormulaC23H25NO5S2
Molecular Weight459.59 g/mol
Exact Mass459.12
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESCOc1cccc(CN(C(=O)C2=C(c3ccccc3)SCCO2)[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C23H25NO5S2/c1-28-20-9-5-6-17(14-20)15-24(19-10-13-31(26,27)16-19)23(25)21-22(30-12-11-29-21)18-7-3-2-4-8-18/h2-9,14,19H,10-13,15-16H2,1H3/t19-/m0/s1
InChIKeyPCPHJYKBBIZZAW-IBGZPJMESA-N
XLogP3.34
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 29128932
N-[(4-tert-butylphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 42651857
N-(1,1-dioxothiolan-3-yl)-N-[(3-methylthiophen-2-yl)methyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 42651822
N-[(3R)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(3-methoxyphenyl)methyl]benzamide
CID 40643442
N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxy-N-[(3-methoxyphenyl)methyl]benzamide
CID 40643441
N-(1,1-dioxothiolan-3-yl)-N-[(3-methoxyphenyl)methyl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 17013291
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide
CID 40643480
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 27316511
N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxybenzamide
CID 7123350
N-(1,1-dioxothiolan-3-yl)-3-methoxy-N-(2-phenylethyl)benzamide
CID 18593889
[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methoxybenzoate
CID 7703051
N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 17011050

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide (CID 29133222) is N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide is COc1cccc(CN(C(=O)C2=C(c3ccccc3)SCCO2)[C@H]2CCS(=O)(=O)C2)c1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The InChIKey is PCPHJYKBBIZZAW-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25NO5S2/c1-28-20-9-5-6-17(14-20)15-24(19-10-13-31(26,27)16-19)23(25)21-22(30-12-11-29-21)18-7-3-2-4-8-18/h2-9,14,19H,10-13,15-16H2,1H3/t19-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide has a molecular weight of 459.59 g/mol, XLogP of 3.34, 6 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]-N-[(3-methoxyphenyl)methyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide is sourced from PubChem (CID 29133222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).