N-[4-(1,4-dioxan-2-ylmethylcarbamoyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide

C18H22N2O5S — CID 22554160

IUPACN-[4-(1,4-dioxan-2-ylmethylcarbamoyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C(=O)NCC3COCCO3)cc2)SCCO1
InChIInChI=1S/C18H22N2O5S/c1-12-16(26-9-8-24-12)18(22)20-14-4-2-13(3-5-14)17(21)19-10-15-11-23-6-7-25-15/h2-5,15H,6-11H2,1H3,(H,19,21)(H,20,22)
InChIKeyCEZSABJIRUQTED-UHFFFAOYSA-N
MW378.45 g/mol
LogP1.77
Rot. Bonds5

About N-[4-(1,4-dioxan-2-ylmethylcarbamoyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide

N-[4-(1,4-dioxan-2-ylmethylcarbamoyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide (PubChem CID 22554160) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is N-[4-(1,4-dioxan-2-ylmethylcarbamoyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide.

Molecular Properties

Compound NameN-[4-(1,4-dioxan-2-ylmethylcarbamoyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
PubChem CID22554160
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC NameN-[4-(1,4-dioxan-2-ylmethylcarbamoyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C(=O)NCC3COCCO3)cc2)SCCO1
InChIInChI=1S/C18H22N2O5S/c1-12-16(26-9-8-24-12)18(22)20-14-4-2-13(3-5-14)17(21)19-10-15-11-23-6-7-25-15/h2-5,15H,6-11H2,1H3,(H,19,21)(H,20,22)
InChIKeyCEZSABJIRUQTED-UHFFFAOYSA-N
XLogP1.77
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22554043
6-methyl-N-[4-(3-piperidin-1-ylpropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22554073
4-carbamothioyl-N-(1,4-dioxan-2-ylmethyl)benzamide
CID 54908262
4-(aminomethyl)-N-(1,4-dioxan-2-ylmethyl)benzamide;hydrochloride
CID 119295756
4-methyl-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
CID 2969540
N-(1,4-dioxan-2-ylmethyl)-3,4-dihydroxybenzamide
CID 113358419
6-methyl-N-[4-[2-(3-methylbutylamino)-2-oxoethyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22554139
4-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzamide
CID 97180653
N-(1,4-dioxan-2-ylmethyl)-2,4-dimethylbenzamide;ethane
CID 178150014
ethyl N-[4-[[(2S)-1,4-dioxan-2-yl]methylcarbamoylamino]phenyl]carbamate
CID 94653303
6-chloro-N-(1,4-dioxan-2-ylmethyl)pyridine-3-carboxamide
CID 54908916
4-N-(4-tert-butylphenyl)-1-N-(oxolan-2-ylmethyl)benzene-1,4-dicarboxamide
CID 109045641

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,4-dioxan-2-ylmethylcarbamoyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The IUPAC name of N-[4-(1,4-dioxan-2-ylmethylcarbamoyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide (CID 22554160) is N-[4-(1,4-dioxan-2-ylmethylcarbamoyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide.
What is the SMILES notation for N-[4-(1,4-dioxan-2-ylmethylcarbamoyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The canonical SMILES for N-[4-(1,4-dioxan-2-ylmethylcarbamoyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide is CC1=C(C(=O)Nc2ccc(C(=O)NCC3COCCO3)cc2)SCCO1.
What is the InChIKey of N-[4-(1,4-dioxan-2-ylmethylcarbamoyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The InChIKey is CEZSABJIRUQTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-12-16(26-9-8-24-12)18(22)20-14-4-2-13(3-5-14)17(21)19-10-15-11-23-6-7-25-15/h2-5,15H,6-11H2,1H3,(H,19,21)(H,20,22).
What are the key properties of N-[4-(1,4-dioxan-2-ylmethylcarbamoyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
N-[4-(1,4-dioxan-2-ylmethylcarbamoyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide has a molecular weight of 378.45 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,4-dioxan-2-ylmethylcarbamoyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide is sourced from PubChem (CID 22554160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).