N-[(4,4-dioxo-1,4-oxathian-2-yl)methyl]-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide

C16H18N2O5S2 — CID 75396987

IUPACN-[(4,4-dioxo-1,4-oxathian-2-yl)methyl]-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)NCC3CS(=O)(=O)CCO3)cs2)cc1
InChIInChI=1S/C16H18N2O5S2/c1-22-12-4-2-11(3-5-12)16-18-14(9-24-16)15(19)17-8-13-10-25(20,21)7-6-23-13/h2-5,9,13H,6-8,10H2,1H3,(H,17,19)
InChIKeyCCCHGZYLWXRQEO-UHFFFAOYSA-N
MW382.46 g/mol
LogP1.36
Rot. Bonds5

About N-[(4,4-dioxo-1,4-oxathian-2-yl)methyl]-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide

N-[(4,4-dioxo-1,4-oxathian-2-yl)methyl]-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 75396987) has the molecular formula C16H18N2O5S2 and a molecular weight of 382.46 g/mol. Its IUPAC name is N-[(4,4-dioxo-1,4-oxathian-2-yl)methyl]-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4,4-dioxo-1,4-oxathian-2-yl)methyl]-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
PubChem CID75396987
Molecular FormulaC16H18N2O5S2
Molecular Weight382.46 g/mol
Exact Mass382.07
IUPAC NameN-[(4,4-dioxo-1,4-oxathian-2-yl)methyl]-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)NCC3CS(=O)(=O)CCO3)cs2)cc1
InChIInChI=1S/C16H18N2O5S2/c1-22-12-4-2-11(3-5-12)16-18-14(9-24-16)15(19)17-8-13-10-25(20,21)7-6-23-13/h2-5,9,13H,6-8,10H2,1H3,(H,17,19)
InChIKeyCCCHGZYLWXRQEO-UHFFFAOYSA-N
XLogP1.36
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(4,4-dioxo-1,4-oxathian-2-yl)methyl]-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

N-ethyl-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 42656610
N-[[1-(dimethylamino)cyclopentyl]methyl]-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 55666102
2-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 42865858
N-(1,4-dioxan-2-ylmethyl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 49381396
2-[4-[(3,5-difluorophenyl)methoxy]phenyl]-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 46065976
N-[(2R)-2-(ethylamino)propyl]-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 120650279
2-(4-methoxyphenyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3-thiazole-4-carboxamide
CID 86825779
2-(4-methoxyphenyl)-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 17392431
N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxamide
CID 30468311
N-(2-amino-2-ethylbutyl)-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119640344
N-(3-amino-2-methylpropyl)-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119998203
N-(3-aminobutyl)-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119495584

Frequently Asked Questions

What is the IUPAC name of N-[(4,4-dioxo-1,4-oxathian-2-yl)methyl]-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(4,4-dioxo-1,4-oxathian-2-yl)methyl]-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide (CID 75396987) is N-[(4,4-dioxo-1,4-oxathian-2-yl)methyl]-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(4,4-dioxo-1,4-oxathian-2-yl)methyl]-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(4,4-dioxo-1,4-oxathian-2-yl)methyl]-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide is COc1ccc(-c2nc(C(=O)NCC3CS(=O)(=O)CCO3)cs2)cc1.
What is the InChIKey of N-[(4,4-dioxo-1,4-oxathian-2-yl)methyl]-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is CCCHGZYLWXRQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S2/c1-22-12-4-2-11(3-5-12)16-18-14(9-24-16)15(19)17-8-13-10-25(20,21)7-6-23-13/h2-5,9,13H,6-8,10H2,1H3,(H,17,19).
What are the key properties of N-[(4,4-dioxo-1,4-oxathian-2-yl)methyl]-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide?
N-[(4,4-dioxo-1,4-oxathian-2-yl)methyl]-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 382.46 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,4-dioxo-1,4-oxathian-2-yl)methyl]-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 75396987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).