4-[[7-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]phenyl]-1,3-benzoxazol-2-yl]methyl]-N,N-diethyl-2-methoxybenzamide

C32H35N3O6S — CID 59144310

IUPAC4-[[7-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]phenyl]-1,3-benzoxazol-2-yl]methyl]-N,N-diethyl-2-methoxybenzamide
SMILESCCN(CC)C(=O)c1ccc(Cc2nc3cccc(-c4ccc(CC(=O)N5CCS(=O)(=O)CC5)cc4)c3o2)cc1OC
InChIInChI=1S/C32H35N3O6S/c1-4-34(5-2)32(37)26-14-11-23(19-28(26)40-3)20-29-33-27-8-6-7-25(31(27)41-29)24-12-9-22(10-13-24)21-30(36)35-15-17-42(38,39)18-16-35/h6-14,19H,4-5,15-18,20-21H2,1-3H3
InChIKeyULMGAGFUIXCKCW-UHFFFAOYSA-N
MW589.71 g/mol
LogP4.38
Rot. Bonds9

About 4-[[7-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]phenyl]-1,3-benzoxazol-2-yl]methyl]-N,N-diethyl-2-methoxybenzamide

4-[[7-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]phenyl]-1,3-benzoxazol-2-yl]methyl]-N,N-diethyl-2-methoxybenzamide (PubChem CID 59144310) has the molecular formula C32H35N3O6S and a molecular weight of 589.71 g/mol. Its IUPAC name is 4-[[7-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]phenyl]-1,3-benzoxazol-2-yl]methyl]-N,N-diethyl-2-methoxybenzamide.

Molecular Properties

Compound Name4-[[7-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]phenyl]-1,3-benzoxazol-2-yl]methyl]-N,N-diethyl-2-methoxybenzamide
PubChem CID59144310
Molecular FormulaC32H35N3O6S
Molecular Weight589.71 g/mol
Exact Mass589.22
IUPAC Name4-[[7-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]phenyl]-1,3-benzoxazol-2-yl]methyl]-N,N-diethyl-2-methoxybenzamide
SMILESCCN(CC)C(=O)c1ccc(Cc2nc3cccc(-c4ccc(CC(=O)N5CCS(=O)(=O)CC5)cc4)c3o2)cc1OC
InChIInChI=1S/C32H35N3O6S/c1-4-34(5-2)32(37)26-14-11-23(19-28(26)40-3)20-29-33-27-8-6-7-25(31(27)41-29)24-12-9-22(10-13-24)21-30(36)35-15-17-42(38,39)18-16-35/h6-14,19H,4-5,15-18,20-21H2,1-3H3
InChIKeyULMGAGFUIXCKCW-UHFFFAOYSA-N
XLogP4.38
TPSA110.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.71
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[[7-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]phenyl]-1,3-benzoxazol-2-yl]methyl]-N,N-diethyl-2-methoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]phenyl]-1,3-benzoxazol-2-yl]methyl]-N,N-diethyl-2-methoxybenzamide?
The IUPAC name of 4-[[7-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]phenyl]-1,3-benzoxazol-2-yl]methyl]-N,N-diethyl-2-methoxybenzamide (CID 59144310) is 4-[[7-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]phenyl]-1,3-benzoxazol-2-yl]methyl]-N,N-diethyl-2-methoxybenzamide.
What is the SMILES notation for 4-[[7-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]phenyl]-1,3-benzoxazol-2-yl]methyl]-N,N-diethyl-2-methoxybenzamide?
The canonical SMILES for 4-[[7-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]phenyl]-1,3-benzoxazol-2-yl]methyl]-N,N-diethyl-2-methoxybenzamide is CCN(CC)C(=O)c1ccc(Cc2nc3cccc(-c4ccc(CC(=O)N5CCS(=O)(=O)CC5)cc4)c3o2)cc1OC.
What is the InChIKey of 4-[[7-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]phenyl]-1,3-benzoxazol-2-yl]methyl]-N,N-diethyl-2-methoxybenzamide?
The InChIKey is ULMGAGFUIXCKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O6S/c1-4-34(5-2)32(37)26-14-11-23(19-28(26)40-3)20-29-33-27-8-6-7-25(31(27)41-29)24-12-9-22(10-13-24)21-30(36)35-15-17-42(38,39)18-16-35/h6-14,19H,4-5,15-18,20-21H2,1-3H3.
What are the key properties of 4-[[7-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]phenyl]-1,3-benzoxazol-2-yl]methyl]-N,N-diethyl-2-methoxybenzamide?
4-[[7-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]phenyl]-1,3-benzoxazol-2-yl]methyl]-N,N-diethyl-2-methoxybenzamide has a molecular weight of 589.71 g/mol, XLogP of 4.38, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]phenyl]-1,3-benzoxazol-2-yl]methyl]-N,N-diethyl-2-methoxybenzamide is sourced from PubChem (CID 59144310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).