3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]benzamide

C20H22N4O4S — CID 154837853

IUPAC3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]benzamide
SMILESO=C(NCc1ccc2[nH]c(=O)[nH]c2c1)c1cccc(CN2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C20H22N4O4S/c25-19(21-12-14-4-5-17-18(11-14)23-20(26)22-17)16-3-1-2-15(10-16)13-24-6-8-29(27,28)9-7-24/h1-5,10-11H,6-9,12-13H2,(H,21,25)(H2,22,23,26)
InChIKeyWQIIWACTYNRHOV-UHFFFAOYSA-N
MW414.49 g/mol
LogP1.02
Rot. Bonds5

About 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]benzamide

3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]benzamide (PubChem CID 154837853) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]benzamide
PubChem CID154837853
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]benzamide
SMILESO=C(NCc1ccc2[nH]c(=O)[nH]c2c1)c1cccc(CN2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C20H22N4O4S/c25-19(21-12-14-4-5-17-18(11-14)23-20(26)22-17)16-3-1-2-15(10-16)13-24-6-8-29(27,28)9-7-24/h1-5,10-11H,6-9,12-13H2,(H,21,25)(H2,22,23,26)
InChIKeyWQIIWACTYNRHOV-UHFFFAOYSA-N
XLogP1.02
TPSA115.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]benzamide
CID 146132046
N-(2-amino-2-phenylethyl)-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide;dihydrochloride
CID 119529003
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-pyrrolidin-3-ylbenzamide
CID 119452950
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 119536828
N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]pyridine-4-carboxamide;hydrochloride
CID 110785256
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[3-(5-oxopyrrolidin-3-yl)phenyl]benzamide
CID 146129139
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-(2-oxoimidazolidin-1-yl)phenyl]benzamide
CID 146131459
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
1-benzyl-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]urea
CID 110775421
4-chloro-3-fluoro-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]benzamide
CID 75454611
2-[3-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methylcarbamoyl]phenyl]acetic acid
CID 68892701
N-benzyl-3-[(4-benzylpiperidin-1-yl)methyl]benzamide
CID 42850884

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]benzamide?
The IUPAC name of 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]benzamide (CID 154837853) is 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]benzamide.
What is the SMILES notation for 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]benzamide?
The canonical SMILES for 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]benzamide is O=C(NCc1ccc2[nH]c(=O)[nH]c2c1)c1cccc(CN2CCS(=O)(=O)CC2)c1.
What is the InChIKey of 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]benzamide?
The InChIKey is WQIIWACTYNRHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c25-19(21-12-14-4-5-17-18(11-14)23-20(26)22-17)16-3-1-2-15(10-16)13-24-6-8-29(27,28)9-7-24/h1-5,10-11H,6-9,12-13H2,(H,21,25)(H2,22,23,26).
What are the key properties of 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]benzamide?
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]benzamide has a molecular weight of 414.49 g/mol, XLogP of 1.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]benzamide is sourced from PubChem (CID 154837853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).