4-(1,3-dithian-2-yl)-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]benzamide

C25H32N2OS2 — CID 86896852

IUPAC4-(1,3-dithian-2-yl)-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]benzamide
SMILESCc1ccc(CN2CCC(CNC(=O)c3ccc(C4SCCCS4)cc3)CC2)cc1
InChIInChI=1S/C25H32N2OS2/c1-19-3-5-21(6-4-19)18-27-13-11-20(12-14-27)17-26-24(28)22-7-9-23(10-8-22)25-29-15-2-16-30-25/h3-10,20,25H,2,11-18H2,1H3,(H,26,28)
InChIKeyLTHPTFDNBHHGEB-UHFFFAOYSA-N
MW440.68 g/mol
LogP5.51
Rot. Bonds6

About 4-(1,3-dithian-2-yl)-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]benzamide

4-(1,3-dithian-2-yl)-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]benzamide (PubChem CID 86896852) has the molecular formula C25H32N2OS2 and a molecular weight of 440.68 g/mol. Its IUPAC name is 4-(1,3-dithian-2-yl)-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name4-(1,3-dithian-2-yl)-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]benzamide
PubChem CID86896852
Molecular FormulaC25H32N2OS2
Molecular Weight440.68 g/mol
Exact Mass440.20
IUPAC Name4-(1,3-dithian-2-yl)-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]benzamide
SMILESCc1ccc(CN2CCC(CNC(=O)c3ccc(C4SCCCS4)cc3)CC2)cc1
InChIInChI=1S/C25H32N2OS2/c1-19-3-5-21(6-4-19)18-27-13-11-20(12-14-27)17-26-24(28)22-7-9-23(10-8-22)25-29-15-2-16-30-25/h3-10,20,25H,2,11-18H2,1H3,(H,26,28)
InChIKeyLTHPTFDNBHHGEB-UHFFFAOYSA-N
XLogP5.51
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.68
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(1,3-dithian-2-yl)-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]benzamide with MolForge

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Related Compounds

N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-4-hydroxybenzamide
CID 58933474
1-cyclohexyl-3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]urea
CID 86895951
1-(3-hydroxypropyl)-3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]urea
CID 111106672
5-cyclopropyl-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-1,2-oxazole-3-carboxamide
CID 119041616
5-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-2-N-phenyl-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353976
3-methyl-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzamide
CID 16895986
N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 60600387
N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-4-(trifluoromethylsulfanyl)benzamide
CID 52785552
N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide
CID 20943684
(E)-3-[4-[(1-benzylpiperidin-4-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
CID 175172599
1-[(4-methylphenyl)methyl]-3-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]urea
CID 23609242
(4-methylphenyl)methyl 4-[[(4-acetylbenzoyl)amino]methyl]piperidine-1-carboxylate
CID 58933564

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dithian-2-yl)-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]benzamide?
The IUPAC name of 4-(1,3-dithian-2-yl)-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]benzamide (CID 86896852) is 4-(1,3-dithian-2-yl)-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 4-(1,3-dithian-2-yl)-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]benzamide?
The canonical SMILES for 4-(1,3-dithian-2-yl)-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]benzamide is Cc1ccc(CN2CCC(CNC(=O)c3ccc(C4SCCCS4)cc3)CC2)cc1.
What is the InChIKey of 4-(1,3-dithian-2-yl)-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]benzamide?
The InChIKey is LTHPTFDNBHHGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2OS2/c1-19-3-5-21(6-4-19)18-27-13-11-20(12-14-27)17-26-24(28)22-7-9-23(10-8-22)25-29-15-2-16-30-25/h3-10,20,25H,2,11-18H2,1H3,(H,26,28).
What are the key properties of 4-(1,3-dithian-2-yl)-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]benzamide?
4-(1,3-dithian-2-yl)-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]benzamide has a molecular weight of 440.68 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dithian-2-yl)-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 86896852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).