4-(1,3-dithiolan-2-yl)-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]benzamide

C22H33N2OS2+ — CID 7831623

IUPAC4-(1,3-dithiolan-2-yl)-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]benzamide
SMILESO=C(NCC1([NH+]2CCCCC2)CCCCC1)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C22H32N2OS2/c25-20(18-7-9-19(10-8-18)21-26-15-16-27-21)23-17-22(11-3-1-4-12-22)24-13-5-2-6-14-24/h7-10,21H,1-6,11-17H2,(H,23,25)/p+1
InChIKeySYSCXZYPFAJAHW-UHFFFAOYSA-O
MW405.65 g/mol
LogP3.67
Rot. Bonds5

About 4-(1,3-dithiolan-2-yl)-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]benzamide

4-(1,3-dithiolan-2-yl)-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]benzamide (PubChem CID 7831623) has the molecular formula C22H33N2OS2+ and a molecular weight of 405.65 g/mol. Its IUPAC name is 4-(1,3-dithiolan-2-yl)-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]benzamide.

Molecular Properties

Compound Name4-(1,3-dithiolan-2-yl)-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]benzamide
PubChem CID7831623
Molecular FormulaC22H33N2OS2+
Molecular Weight405.65 g/mol
Exact Mass405.20
IUPAC Name4-(1,3-dithiolan-2-yl)-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]benzamide
SMILESO=C(NCC1([NH+]2CCCCC2)CCCCC1)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C22H32N2OS2/c25-20(18-7-9-19(10-8-18)21-26-15-16-27-21)23-17-22(11-3-1-4-12-22)24-13-5-2-6-14-24/h7-10,21H,1-6,11-17H2,(H,23,25)/p+1
InChIKeySYSCXZYPFAJAHW-UHFFFAOYSA-O
XLogP3.67
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.65
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methylsulfonyl-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]benzamide
CID 2579925
4-(1,3-dithiolan-2-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 8969424
3-bromo-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]benzamide
CID 7831409
2-(4-phenylphenyl)-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]acetamide
CID 2077620
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]benzamide
CID 2579916
4-(1,3-dithiolan-2-yl)-N-(2-methoxyethyl)benzamide
CID 18161968
4-(1,3-dithian-2-yl)-N-[3-(methylamino)propyl]benzamide
CID 119430624
2,4-difluoro-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]benzamide
CID 8001355
N-(2-aminoethyl)-4-(1,3-dithian-2-yl)benzamide;hydrochloride
CID 119382886
N-[2-(diethylamino)propyl]-4-(1,3-dithiolan-2-yl)benzamide
CID 86981262
4-(1,3-dithiolan-2-yl)-N-(2-phenylsulfanylethyl)benzamide
CID 9482965
4-(1,3-dithiolan-2-yl)-N-(2-ethoxyethyl)benzamide
CID 86919802

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dithiolan-2-yl)-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]benzamide?
The IUPAC name of 4-(1,3-dithiolan-2-yl)-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]benzamide (CID 7831623) is 4-(1,3-dithiolan-2-yl)-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]benzamide.
What is the SMILES notation for 4-(1,3-dithiolan-2-yl)-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]benzamide?
The canonical SMILES for 4-(1,3-dithiolan-2-yl)-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]benzamide is O=C(NCC1([NH+]2CCCCC2)CCCCC1)c1ccc(C2SCCS2)cc1.
What is the InChIKey of 4-(1,3-dithiolan-2-yl)-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]benzamide?
The InChIKey is SYSCXZYPFAJAHW-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H32N2OS2/c25-20(18-7-9-19(10-8-18)21-26-15-16-27-21)23-17-22(11-3-1-4-12-22)24-13-5-2-6-14-24/h7-10,21H,1-6,11-17H2,(H,23,25)/p+1.
What are the key properties of 4-(1,3-dithiolan-2-yl)-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]benzamide?
4-(1,3-dithiolan-2-yl)-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]benzamide has a molecular weight of 405.65 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dithiolan-2-yl)-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]benzamide is sourced from PubChem (CID 7831623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).