N-[1-(3,4-dimethylphenyl)propyl]-3-(1,1-dioxothiazinan-2-yl)benzamide

C22H28N2O3S — CID 132661357

IUPACN-[1-(3,4-dimethylphenyl)propyl]-3-(1,1-dioxothiazinan-2-yl)benzamide
SMILESCCC(NC(=O)c1cccc(N2CCCCS2(=O)=O)c1)c1ccc(C)c(C)c1
InChIInChI=1S/C22H28N2O3S/c1-4-21(18-11-10-16(2)17(3)14-18)23-22(25)19-8-7-9-20(15-19)24-12-5-6-13-28(24,26)27/h7-11,14-15,21H,4-6,12-13H2,1-3H3,(H,23,25)
InChIKeyMQVPRAVSHXDYIH-UHFFFAOYSA-N
MW400.54 g/mol
LogP4.11
Rot. Bonds5

About N-[1-(3,4-dimethylphenyl)propyl]-3-(1,1-dioxothiazinan-2-yl)benzamide

N-[1-(3,4-dimethylphenyl)propyl]-3-(1,1-dioxothiazinan-2-yl)benzamide (PubChem CID 132661357) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is N-[1-(3,4-dimethylphenyl)propyl]-3-(1,1-dioxothiazinan-2-yl)benzamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethylphenyl)propyl]-3-(1,1-dioxothiazinan-2-yl)benzamide
PubChem CID132661357
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC NameN-[1-(3,4-dimethylphenyl)propyl]-3-(1,1-dioxothiazinan-2-yl)benzamide
SMILESCCC(NC(=O)c1cccc(N2CCCCS2(=O)=O)c1)c1ccc(C)c(C)c1
InChIInChI=1S/C22H28N2O3S/c1-4-21(18-11-10-16(2)17(3)14-18)23-22(25)19-8-7-9-20(15-19)24-12-5-6-13-28(24,26)27/h7-11,14-15,21H,4-6,12-13H2,1-3H3,(H,23,25)
InChIKeyMQVPRAVSHXDYIH-UHFFFAOYSA-N
XLogP4.11
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[1-(4-methylphenyl)ethyl]benzamide
CID 46586730
N-[1-(4-tert-butylphenyl)ethyl]-3-(1,1-dioxothiazinan-2-yl)benzamide
CID 132664679
(2S,3S)-2-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]-3-methylpentanoic acid
CID 119194008
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]benzamide
CID 42333076
3-(1,1-dioxothiazinan-2-yl)-N-(2-piperidin-1-ylpropyl)benzamide
CID 110301682
propan-2-yl 3-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]-3-phenylpropanoate
CID 55494275
3-(1,1-dioxothiazinan-2-yl)-N-[(4-methylphenyl)methyl]benzamide
CID 7685970
3-(1,1-dioxothiazinan-2-yl)-N-(2-hydroxy-2-methylpropyl)benzamide
CID 110306771
N-[(1R)-1-(3,4-dimethylphenyl)propyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 94014052
3-(1,1-dioxothiazinan-2-yl)-N-phenylbenzamide
CID 7686078
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[1-(4-methoxyphenyl)propyl]benzamide
CID 24547721
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(4-methoxyphenyl)-phenylmethyl]benzamide
CID 24596783

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethylphenyl)propyl]-3-(1,1-dioxothiazinan-2-yl)benzamide?
The IUPAC name of N-[1-(3,4-dimethylphenyl)propyl]-3-(1,1-dioxothiazinan-2-yl)benzamide (CID 132661357) is N-[1-(3,4-dimethylphenyl)propyl]-3-(1,1-dioxothiazinan-2-yl)benzamide.
What is the SMILES notation for N-[1-(3,4-dimethylphenyl)propyl]-3-(1,1-dioxothiazinan-2-yl)benzamide?
The canonical SMILES for N-[1-(3,4-dimethylphenyl)propyl]-3-(1,1-dioxothiazinan-2-yl)benzamide is CCC(NC(=O)c1cccc(N2CCCCS2(=O)=O)c1)c1ccc(C)c(C)c1.
What is the InChIKey of N-[1-(3,4-dimethylphenyl)propyl]-3-(1,1-dioxothiazinan-2-yl)benzamide?
The InChIKey is MQVPRAVSHXDYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-4-21(18-11-10-16(2)17(3)14-18)23-22(25)19-8-7-9-20(15-19)24-12-5-6-13-28(24,26)27/h7-11,14-15,21H,4-6,12-13H2,1-3H3,(H,23,25).
What are the key properties of N-[1-(3,4-dimethylphenyl)propyl]-3-(1,1-dioxothiazinan-2-yl)benzamide?
N-[1-(3,4-dimethylphenyl)propyl]-3-(1,1-dioxothiazinan-2-yl)benzamide has a molecular weight of 400.54 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethylphenyl)propyl]-3-(1,1-dioxothiazinan-2-yl)benzamide is sourced from PubChem (CID 132661357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).