3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]benzamide

C21H23N5O3S — CID 146132046

IUPAC3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]benzamide
SMILESO=C(NCc1cccc(-c2ncn[nH]2)c1)c1cccc(CN2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C21H23N5O3S/c27-21(22-13-16-3-1-5-18(11-16)20-23-15-24-25-20)19-6-2-4-17(12-19)14-26-7-9-30(28,29)10-8-26/h1-6,11-12,15H,7-10,13-14H2,(H,22,27)(H,23,24,25)
InChIKeyHFZUFOYCGGNAQA-UHFFFAOYSA-N
MW425.51 g/mol
LogP1.63
Rot. Bonds6

About 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]benzamide

3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]benzamide (PubChem CID 146132046) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]benzamide
PubChem CID146132046
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]benzamide
SMILESO=C(NCc1cccc(-c2ncn[nH]2)c1)c1cccc(CN2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C21H23N5O3S/c27-21(22-13-16-3-1-5-18(11-16)20-23-15-24-25-20)19-6-2-4-17(12-19)14-26-7-9-30(28,29)10-8-26/h1-6,11-12,15H,7-10,13-14H2,(H,22,27)(H,23,24,25)
InChIKeyHFZUFOYCGGNAQA-UHFFFAOYSA-N
XLogP1.63
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]benzamide?
The IUPAC name of 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]benzamide (CID 146132046) is 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]benzamide.
What is the SMILES notation for 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]benzamide?
The canonical SMILES for 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]benzamide is O=C(NCc1cccc(-c2ncn[nH]2)c1)c1cccc(CN2CCS(=O)(=O)CC2)c1.
What is the InChIKey of 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]benzamide?
The InChIKey is HFZUFOYCGGNAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c27-21(22-13-16-3-1-5-18(11-16)20-23-15-24-25-20)19-6-2-4-17(12-19)14-26-7-9-30(28,29)10-8-26/h1-6,11-12,15H,7-10,13-14H2,(H,22,27)(H,23,24,25).
What are the key properties of 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]benzamide?
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]benzamide has a molecular weight of 425.51 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]benzamide is sourced from PubChem (CID 146132046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).