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

C25H29N3OS2 — CID 55798569

IUPACN-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
SMILESCc1nc(CSc2ccccc2C(=O)Nc2ccc(CN3CCCC(C)C3)cc2)cs1
InChIInChI=1S/C25H29N3OS2/c1-18-6-5-13-28(14-18)15-20-9-11-21(12-10-20)27-25(29)23-7-3-4-8-24(23)31-17-22-16-30-19(2)26-22/h3-4,7-12,16,18H,5-6,13-15,17H2,1-2H3,(H,27,29)
InChIKeyBQMZNUUJZXXJAZ-UHFFFAOYSA-N
MW451.66 g/mol
LogP6.23
Rot. Bonds7

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

N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide (PubChem CID 55798569) has the molecular formula C25H29N3OS2 and a molecular weight of 451.66 g/mol. Its IUPAC name is N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide.

Molecular Properties

Compound NameN-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
PubChem CID55798569
Molecular FormulaC25H29N3OS2
Molecular Weight451.66 g/mol
Exact Mass451.18
IUPAC NameN-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
SMILESCc1nc(CSc2ccccc2C(=O)Nc2ccc(CN3CCCC(C)C3)cc2)cs1
InChIInChI=1S/C25H29N3OS2/c1-18-6-5-13-28(14-18)15-20-9-11-21(12-10-20)27-25(29)23-7-3-4-8-24(23)31-17-22-16-30-19(2)26-22/h3-4,7-12,16,18H,5-6,13-15,17H2,1-2H3,(H,27,29)
InChIKeyBQMZNUUJZXXJAZ-UHFFFAOYSA-N
XLogP6.23
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.66
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide with MolForge

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Related Compounds

1-[[3-[[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 138042381
2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide
CID 55504077
2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 42030648
2-methyl-N-[4-[2-[4-[(3-methylpiperidin-1-yl)methyl]anilino]-2-oxoethyl]-1,3-thiazol-2-yl]propanamide
CID 55798546
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 46512551
N-(4-methyl-3-sulfamoylphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 46519402
(3S)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]piperidine-3-carboxylic acid
CID 119173516
N-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 47140365
N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-5-phenyl-1H-pyrazole-4-carboxamide
CID 55840415
(2S)-N-[4-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]-2-methylsulfanylpropanamide
CID 94885506
N-(1-hydroxypropan-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 78857346
N-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 56556157

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
The IUPAC name of N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide (CID 55798569) is N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide.
What is the SMILES notation for N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
The canonical SMILES for N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide is Cc1nc(CSc2ccccc2C(=O)Nc2ccc(CN3CCCC(C)C3)cc2)cs1.
What is the InChIKey of N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
The InChIKey is BQMZNUUJZXXJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3OS2/c1-18-6-5-13-28(14-18)15-20-9-11-21(12-10-20)27-25(29)23-7-3-4-8-24(23)31-17-22-16-30-19(2)26-22/h3-4,7-12,16,18H,5-6,13-15,17H2,1-2H3,(H,27,29).
What are the key properties of N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide has a molecular weight of 451.66 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide is sourced from PubChem (CID 55798569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).