3-chloro-N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]benzamide

C23H25ClN4OS — CID 5197010

IUPAC3-chloro-N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]benzamide
SMILESCc1ccc(Cc2nsc(N3CCC(CNC(=O)c4cccc(Cl)c4)CC3)n2)cc1
InChIInChI=1S/C23H25ClN4OS/c1-16-5-7-17(8-6-16)13-21-26-23(30-27-21)28-11-9-18(10-12-28)15-25-22(29)19-3-2-4-20(24)14-19/h2-8,14,18H,9-13,15H2,1H3,(H,25,29)
InChIKeyMBVKWWCYQJMCEM-UHFFFAOYSA-N
MW441.00 g/mol
LogP4.74
Rot. Bonds6

About 3-chloro-N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]benzamide

3-chloro-N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]benzamide (PubChem CID 5197010) has the molecular formula C23H25ClN4OS and a molecular weight of 441.00 g/mol. Its IUPAC name is 3-chloro-N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]benzamide
PubChem CID5197010
Molecular FormulaC23H25ClN4OS
Molecular Weight441.00 g/mol
Exact Mass440.14
IUPAC Name3-chloro-N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]benzamide
SMILESCc1ccc(Cc2nsc(N3CCC(CNC(=O)c4cccc(Cl)c4)CC3)n2)cc1
InChIInChI=1S/C23H25ClN4OS/c1-16-5-7-17(8-6-16)13-21-26-23(30-27-21)28-11-9-18(10-12-28)15-25-22(29)19-3-2-4-20(24)14-19/h2-8,14,18H,9-13,15H2,1H3,(H,25,29)
InChIKeyMBVKWWCYQJMCEM-UHFFFAOYSA-N
XLogP4.74
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.00
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]benzamide
CID 3986939
4-chloro-N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-nitrobenzamide
CID 42665123
N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]thiophene-2-carboxamide
CID 3991578
3,4-dichloro-N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]benzamide
CID 3530614
1-(3-chloro-4-fluorophenyl)-3-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea
CID 4694789
N-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-phenylbenzamide
CID 5026608
3,5-dimethoxy-N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]benzamide
CID 5193643
N-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-methoxybenzamide
CID 3915143
1-(3-cyanophenyl)-3-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea
CID 3269604
(2R)-2-ethyl-N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]hexanamide
CID 7301611
N-[[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-2-(4-fluorophenyl)acetamide
CID 3898507
N-(3-chlorophenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
CID 3889106

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]benzamide?
The IUPAC name of 3-chloro-N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]benzamide (CID 5197010) is 3-chloro-N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 3-chloro-N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]benzamide?
The canonical SMILES for 3-chloro-N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]benzamide is Cc1ccc(Cc2nsc(N3CCC(CNC(=O)c4cccc(Cl)c4)CC3)n2)cc1.
What is the InChIKey of 3-chloro-N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]benzamide?
The InChIKey is MBVKWWCYQJMCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4OS/c1-16-5-7-17(8-6-16)13-21-26-23(30-27-21)28-11-9-18(10-12-28)15-25-22(29)19-3-2-4-20(24)14-19/h2-8,14,18H,9-13,15H2,1H3,(H,25,29).
What are the key properties of 3-chloro-N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]benzamide?
3-chloro-N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]benzamide has a molecular weight of 441.00 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 5197010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).