N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-(2-methylsulfanylimidazol-1-yl)benzamide

C17H22N4O3S2 — CID 47056561

IUPACN-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-(2-methylsulfanylimidazol-1-yl)benzamide
SMILESCSc1nccn1-c1cccc(C(=O)NCCN2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C17H22N4O3S2/c1-25-17-19-6-8-21(17)15-4-2-3-14(13-15)16(22)18-5-7-20-9-11-26(23,24)12-10-20/h2-4,6,8,13H,5,7,9-12H2,1H3,(H,18,22)
InChIKeyJTVMREPPXLGVRN-UHFFFAOYSA-N
MW394.52 g/mol
LogP1.05
Rot. Bonds6

About N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-(2-methylsulfanylimidazol-1-yl)benzamide

N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-(2-methylsulfanylimidazol-1-yl)benzamide (PubChem CID 47056561) has the molecular formula C17H22N4O3S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-(2-methylsulfanylimidazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-(2-methylsulfanylimidazol-1-yl)benzamide
PubChem CID47056561
Molecular FormulaC17H22N4O3S2
Molecular Weight394.52 g/mol
Exact Mass394.11
IUPAC NameN-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-(2-methylsulfanylimidazol-1-yl)benzamide
SMILESCSc1nccn1-c1cccc(C(=O)NCCN2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C17H22N4O3S2/c1-25-17-19-6-8-21(17)15-4-2-3-14(13-15)16(22)18-5-7-20-9-11-26(23,24)12-10-20/h2-4,6,8,13H,5,7,9-12H2,1H3,(H,18,22)
InChIKeyJTVMREPPXLGVRN-UHFFFAOYSA-N
XLogP1.05
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-(2-methylsulfanylimidazol-1-yl)benzamide?
The IUPAC name of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-(2-methylsulfanylimidazol-1-yl)benzamide (CID 47056561) is N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-(2-methylsulfanylimidazol-1-yl)benzamide.
What is the SMILES notation for N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-(2-methylsulfanylimidazol-1-yl)benzamide?
The canonical SMILES for N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-(2-methylsulfanylimidazol-1-yl)benzamide is CSc1nccn1-c1cccc(C(=O)NCCN2CCS(=O)(=O)CC2)c1.
What is the InChIKey of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-(2-methylsulfanylimidazol-1-yl)benzamide?
The InChIKey is JTVMREPPXLGVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S2/c1-25-17-19-6-8-21(17)15-4-2-3-14(13-15)16(22)18-5-7-20-9-11-26(23,24)12-10-20/h2-4,6,8,13H,5,7,9-12H2,1H3,(H,18,22).
What are the key properties of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-(2-methylsulfanylimidazol-1-yl)benzamide?
N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-(2-methylsulfanylimidazol-1-yl)benzamide has a molecular weight of 394.52 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-(2-methylsulfanylimidazol-1-yl)benzamide is sourced from PubChem (CID 47056561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).