2-[[3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]phenyl]methyl-methylamino]acetamide

C18H23N5O3S — CID 51036699

IUPAC2-[[3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]phenyl]methyl-methylamino]acetamide
SMILESCN(CC(N)=O)Cc1cccc(-c2cnc(N3CCS(=O)(=O)CC3)nc2)c1
InChIInChI=1S/C18H23N5O3S/c1-22(13-17(19)24)12-14-3-2-4-15(9-14)16-10-20-18(21-11-16)23-5-7-27(25,26)8-6-23/h2-4,9-11H,5-8,12-13H2,1H3,(H2,19,24)
InChIKeyRDVLEFNOJYDLQD-UHFFFAOYSA-N
MW389.48 g/mol
LogP0.30
Rot. Bonds6

About 2-[[3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]phenyl]methyl-methylamino]acetamide

2-[[3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]phenyl]methyl-methylamino]acetamide (PubChem CID 51036699) has the molecular formula C18H23N5O3S and a molecular weight of 389.48 g/mol. Its IUPAC name is 2-[[3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]phenyl]methyl-methylamino]acetamide.

Molecular Properties

Compound Name2-[[3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]phenyl]methyl-methylamino]acetamide
PubChem CID51036699
Molecular FormulaC18H23N5O3S
Molecular Weight389.48 g/mol
Exact Mass389.15
IUPAC Name2-[[3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]phenyl]methyl-methylamino]acetamide
SMILESCN(CC(N)=O)Cc1cccc(-c2cnc(N3CCS(=O)(=O)CC3)nc2)c1
InChIInChI=1S/C18H23N5O3S/c1-22(13-17(19)24)12-14-3-2-4-15(9-14)16-10-20-18(21-11-16)23-5-7-27(25,26)8-6-23/h2-4,9-11H,5-8,12-13H2,1H3,(H2,19,24)
InChIKeyRDVLEFNOJYDLQD-UHFFFAOYSA-N
XLogP0.30
TPSA109.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]phenyl]methyl-methylamino]acetamide?
The IUPAC name of 2-[[3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]phenyl]methyl-methylamino]acetamide (CID 51036699) is 2-[[3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]phenyl]methyl-methylamino]acetamide.
What is the SMILES notation for 2-[[3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]phenyl]methyl-methylamino]acetamide?
The canonical SMILES for 2-[[3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]phenyl]methyl-methylamino]acetamide is CN(CC(N)=O)Cc1cccc(-c2cnc(N3CCS(=O)(=O)CC3)nc2)c1.
What is the InChIKey of 2-[[3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]phenyl]methyl-methylamino]acetamide?
The InChIKey is RDVLEFNOJYDLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3S/c1-22(13-17(19)24)12-14-3-2-4-15(9-14)16-10-20-18(21-11-16)23-5-7-27(25,26)8-6-23/h2-4,9-11H,5-8,12-13H2,1H3,(H2,19,24).
What are the key properties of 2-[[3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]phenyl]methyl-methylamino]acetamide?
2-[[3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]phenyl]methyl-methylamino]acetamide has a molecular weight of 389.48 g/mol, XLogP of 0.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]phenyl]methyl-methylamino]acetamide is sourced from PubChem (CID 51036699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).