N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide

C25H29N3OS2 — CID 36543881

IUPACN-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
SMILESCC1CCN(Cc2ccc(CNC(=O)c3ccccc3SCc3cscn3)cc2)CC1
InChIInChI=1S/C25H29N3OS2/c1-19-10-12-28(13-11-19)15-21-8-6-20(7-9-21)14-26-25(29)23-4-2-3-5-24(23)31-17-22-16-30-18-27-22/h2-9,16,18-19H,10-15,17H2,1H3,(H,26,29)
InChIKeyYFDASGGDPUABFW-UHFFFAOYSA-N
MW451.66 g/mol
LogP5.60
Rot. Bonds8

About N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide

N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide (PubChem CID 36543881) has the molecular formula C25H29N3OS2 and a molecular weight of 451.66 g/mol. Its IUPAC name is N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
PubChem CID36543881
Molecular FormulaC25H29N3OS2
Molecular Weight451.66 g/mol
Exact Mass451.18
IUPAC NameN-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
SMILESCC1CCN(Cc2ccc(CNC(=O)c3ccccc3SCc3cscn3)cc2)CC1
InChIInChI=1S/C25H29N3OS2/c1-19-10-12-28(13-11-19)15-21-8-6-20(7-9-21)14-26-25(29)23-4-2-3-5-24(23)31-17-22-16-30-18-27-22/h2-9,16,18-19H,10-15,17H2,1H3,(H,26,29)
InChIKeyYFDASGGDPUABFW-UHFFFAOYSA-N
XLogP5.60
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.66
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-methylphenyl)methyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 33283315
N-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 56556157
N-[(1-phenylpyrrolidin-3-yl)methyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 46403262
N-[[3-(phenylmethoxymethyl)phenyl]methyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 46456480
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 46562684
N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 46454933
N-benzyl-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 43918767
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 120946073
N-[2-(dimethylamino)-2-phenylethyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 47021185
N'-[2-(4-chlorophenyl)acetyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzohydrazide
CID 55555197
N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 46476875
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide;dihydrochloride
CID 120946072

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide?
The IUPAC name of N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide (CID 36543881) is N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide.
What is the SMILES notation for N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide?
The canonical SMILES for N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide is CC1CCN(Cc2ccc(CNC(=O)c3ccccc3SCc3cscn3)cc2)CC1.
What is the InChIKey of N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide?
The InChIKey is YFDASGGDPUABFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3OS2/c1-19-10-12-28(13-11-19)15-21-8-6-20(7-9-21)14-26-25(29)23-4-2-3-5-24(23)31-17-22-16-30-18-27-22/h2-9,16,18-19H,10-15,17H2,1H3,(H,26,29).
What are the key properties of N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide?
N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide has a molecular weight of 451.66 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide is sourced from PubChem (CID 36543881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).