N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-2,5-dimethylbenzamide

C19H28N2O3S — CID 91761634

IUPACN-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-2,5-dimethylbenzamide
SMILESCc1ccc(C)c(C(=O)NC2CCN(C3CCS(=O)(=O)CC3)CC2)c1
InChIInChI=1S/C19H28N2O3S/c1-14-3-4-15(2)18(13-14)19(22)20-16-5-9-21(10-6-16)17-7-11-25(23,24)12-8-17/h3-4,13,16-17H,5-12H2,1-2H3,(H,20,22)
InChIKeyMTFOLGQQLJPGGQ-UHFFFAOYSA-N
MW364.51 g/mol
LogP2.07
Rot. Bonds3

About N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-2,5-dimethylbenzamide

N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-2,5-dimethylbenzamide (PubChem CID 91761634) has the molecular formula C19H28N2O3S and a molecular weight of 364.51 g/mol. Its IUPAC name is N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-2,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-2,5-dimethylbenzamide
PubChem CID91761634
Molecular FormulaC19H28N2O3S
Molecular Weight364.51 g/mol
Exact Mass364.18
IUPAC NameN-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-2,5-dimethylbenzamide
SMILESCc1ccc(C)c(C(=O)NC2CCN(C3CCS(=O)(=O)CC3)CC2)c1
InChIInChI=1S/C19H28N2O3S/c1-14-3-4-15(2)18(13-14)19(22)20-16-5-9-21(10-6-16)17-7-11-25(23,24)12-8-17/h3-4,13,16-17H,5-12H2,1-2H3,(H,20,22)
InChIKeyMTFOLGQQLJPGGQ-UHFFFAOYSA-N
XLogP2.07
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-N-(1-cyclopentylpiperidin-4-yl)-2-methylbenzamide
CID 120641743
N-(1-cyclopropylpiperidin-4-yl)-2-methylbenzamide
CID 39974888
N-(1,1-dioxothian-4-yl)-2-fluoro-5-methylbenzamide
CID 62509384
N-cyclohexyl-2,5-dimethylbenzamide
CID 925443
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2,5-dimethylbenzamide
CID 63626996
N-(1-cyclopentylpiperidin-4-yl)-1,6-dimethyl-4-oxopyridine-3-carboxamide
CID 118786010
N-(1-cyclopentylpiperidin-4-yl)-3,4-dimethylbenzamide
CID 110752030
2-chloro-N-[1-[(3S)-1,1-dioxothiolan-3-yl]piperidin-4-yl]-5-fluorobenzamide
CID 129357673
4-amino-N-(1-cyclopropylpiperidin-4-yl)-3-methylbenzamide
CID 43711761
4-chloro-N-(1-cyclopropylpiperidin-4-yl)-2-fluorobenzamide
CID 46548528
N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-1H-pyrazole-4-carboxamide
CID 77088115
5-bromo-2-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 65306983

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-2,5-dimethylbenzamide?
The IUPAC name of N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-2,5-dimethylbenzamide (CID 91761634) is N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-2,5-dimethylbenzamide.
What is the SMILES notation for N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-2,5-dimethylbenzamide?
The canonical SMILES for N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-2,5-dimethylbenzamide is Cc1ccc(C)c(C(=O)NC2CCN(C3CCS(=O)(=O)CC3)CC2)c1.
What is the InChIKey of N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-2,5-dimethylbenzamide?
The InChIKey is MTFOLGQQLJPGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3S/c1-14-3-4-15(2)18(13-14)19(22)20-16-5-9-21(10-6-16)17-7-11-25(23,24)12-8-17/h3-4,13,16-17H,5-12H2,1-2H3,(H,20,22).
What are the key properties of N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-2,5-dimethylbenzamide?
N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-2,5-dimethylbenzamide has a molecular weight of 364.51 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-2,5-dimethylbenzamide is sourced from PubChem (CID 91761634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).