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

C30H30N6O4S — CID 154851797

IUPAC3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[3-[3-(2-oxopyrrolidin-1-yl)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(-c2nc(-c3cccc(N4CCCC4=O)c3)n[nH]2)cc1)c1cccc(CN2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C30H30N6O4S/c37-27-8-3-13-36(27)26-7-2-5-23(19-26)29-32-28(33-34-29)22-9-11-25(12-10-22)31-30(38)24-6-1-4-21(18-24)20-35-14-16-41(39,40)17-15-35/h1-2,4-7,9-12,18-19H,3,8,13-17,20H2,(H,31,38)(H,32,33,34)
InChIKeyMNAVMSBTFUFMCZ-UHFFFAOYSA-N
MW570.68 g/mol
LogP3.75
Rot. Bonds7

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

3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[3-[3-(2-oxopyrrolidin-1-yl)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]benzamide (PubChem CID 154851797) has the molecular formula C30H30N6O4S and a molecular weight of 570.68 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[3-[3-(2-oxopyrrolidin-1-yl)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[3-[3-(2-oxopyrrolidin-1-yl)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]benzamide
PubChem CID154851797
Molecular FormulaC30H30N6O4S
Molecular Weight570.68 g/mol
Exact Mass570.20
IUPAC Name3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[3-[3-(2-oxopyrrolidin-1-yl)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(-c2nc(-c3cccc(N4CCCC4=O)c3)n[nH]2)cc1)c1cccc(CN2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C30H30N6O4S/c37-27-8-3-13-36(27)26-7-2-5-23(19-26)29-32-28(33-34-29)22-9-11-25(12-10-22)31-30(38)24-6-1-4-21(18-24)20-35-14-16-41(39,40)17-15-35/h1-2,4-7,9-12,18-19H,3,8,13-17,20H2,(H,31,38)(H,32,33,34)
InChIKeyMNAVMSBTFUFMCZ-UHFFFAOYSA-N
XLogP3.75
TPSA128.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.68
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 167946728
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]benzamide
CID 167935335
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CID 167856754
N-[4-[5-[2-(cyclohexylamino)-2-oxoethyl]-1H-1,2,4-triazol-3-yl]phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
CID 154851777
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-(2-oxoimidazolidin-1-yl)phenyl]benzamide
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N-[4-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1H-1,2,4-triazol-3-yl]phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
CID 167749307
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CID 120566098
N-[4-[5-[2-[(3,4-difluorophenyl)methylamino]-2-oxoethyl]-1H-1,2,4-triazol-3-yl]phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
CID 154851819
N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
CID 169122051
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CID 42014564

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[3-[3-(2-oxopyrrolidin-1-yl)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]benzamide?
The IUPAC name of 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[3-[3-(2-oxopyrrolidin-1-yl)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]benzamide (CID 154851797) is 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[3-[3-(2-oxopyrrolidin-1-yl)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]benzamide.
What is the SMILES notation for 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[3-[3-(2-oxopyrrolidin-1-yl)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]benzamide?
The canonical SMILES for 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[3-[3-(2-oxopyrrolidin-1-yl)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]benzamide is O=C(Nc1ccc(-c2nc(-c3cccc(N4CCCC4=O)c3)n[nH]2)cc1)c1cccc(CN2CCS(=O)(=O)CC2)c1.
What is the InChIKey of 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[3-[3-(2-oxopyrrolidin-1-yl)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]benzamide?
The InChIKey is MNAVMSBTFUFMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O4S/c37-27-8-3-13-36(27)26-7-2-5-23(19-26)29-32-28(33-34-29)22-9-11-25(12-10-22)31-30(38)24-6-1-4-21(18-24)20-35-14-16-41(39,40)17-15-35/h1-2,4-7,9-12,18-19H,3,8,13-17,20H2,(H,31,38)(H,32,33,34).
What are the key properties of 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[3-[3-(2-oxopyrrolidin-1-yl)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]benzamide?
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[3-[3-(2-oxopyrrolidin-1-yl)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]benzamide has a molecular weight of 570.68 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[3-[3-(2-oxopyrrolidin-1-yl)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]benzamide is sourced from PubChem (CID 154851797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).