2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(4-phenylbutan-2-yl)acetamide

C23H31N3O3S — CID 20952527

IUPAC2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(4-phenylbutan-2-yl)acetamide
SMILESCc1cccc(CN2CCCN(CC(=O)NC(C)CCc3ccccc3)S2(=O)=O)c1
InChIInChI=1S/C23H31N3O3S/c1-19-8-6-11-22(16-19)17-25-14-7-15-26(30(25,28)29)18-23(27)24-20(2)12-13-21-9-4-3-5-10-21/h3-6,8-11,16,20H,7,12-15,17-18H2,1-2H3,(H,24,27)
InChIKeyLINFJPNPQYRZQG-UHFFFAOYSA-N
MW429.59 g/mol
LogP2.89
Rot. Bonds8

About 2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(4-phenylbutan-2-yl)acetamide

2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(4-phenylbutan-2-yl)acetamide (PubChem CID 20952527) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is 2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(4-phenylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(4-phenylbutan-2-yl)acetamide
PubChem CID20952527
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Name2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(4-phenylbutan-2-yl)acetamide
SMILESCc1cccc(CN2CCCN(CC(=O)NC(C)CCc3ccccc3)S2(=O)=O)c1
InChIInChI=1S/C23H31N3O3S/c1-19-8-6-11-22(16-19)17-25-14-7-15-26(30(25,28)29)18-23(27)24-20(2)12-13-21-9-4-3-5-10-21/h3-6,8-11,16,20H,7,12-15,17-18H2,1-2H3,(H,24,27)
InChIKeyLINFJPNPQYRZQG-UHFFFAOYSA-N
XLogP2.89
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(4-phenylbutan-2-yl)acetamide?
The IUPAC name of 2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(4-phenylbutan-2-yl)acetamide (CID 20952527) is 2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(4-phenylbutan-2-yl)acetamide.
What is the SMILES notation for 2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(4-phenylbutan-2-yl)acetamide?
The canonical SMILES for 2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(4-phenylbutan-2-yl)acetamide is Cc1cccc(CN2CCCN(CC(=O)NC(C)CCc3ccccc3)S2(=O)=O)c1.
What is the InChIKey of 2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(4-phenylbutan-2-yl)acetamide?
The InChIKey is LINFJPNPQYRZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-19-8-6-11-22(16-19)17-25-14-7-15-26(30(25,28)29)18-23(27)24-20(2)12-13-21-9-4-3-5-10-21/h3-6,8-11,16,20H,7,12-15,17-18H2,1-2H3,(H,24,27).
What are the key properties of 2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(4-phenylbutan-2-yl)acetamide?
2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(4-phenylbutan-2-yl)acetamide has a molecular weight of 429.59 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(4-phenylbutan-2-yl)acetamide is sourced from PubChem (CID 20952527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).