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

C21H24N4OS2 — CID 3991578

IUPACN-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]thiophene-2-carboxamide
SMILESCc1ccc(Cc2nsc(N3CCC(CNC(=O)c4cccs4)CC3)n2)cc1
InChIInChI=1S/C21H24N4OS2/c1-15-4-6-16(7-5-15)13-19-23-21(28-24-19)25-10-8-17(9-11-25)14-22-20(26)18-3-2-12-27-18/h2-7,12,17H,8-11,13-14H2,1H3,(H,22,26)
InChIKeyIRMAGJQJFUGSRZ-UHFFFAOYSA-N
MW412.58 g/mol
LogP4.15
Rot. Bonds6

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

N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]thiophene-2-carboxamide (PubChem CID 3991578) has the molecular formula C21H24N4OS2 and a molecular weight of 412.58 g/mol. Its IUPAC name is N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]thiophene-2-carboxamide
PubChem CID3991578
Molecular FormulaC21H24N4OS2
Molecular Weight412.58 g/mol
Exact Mass412.14
IUPAC NameN-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]thiophene-2-carboxamide
SMILESCc1ccc(Cc2nsc(N3CCC(CNC(=O)c4cccs4)CC3)n2)cc1
InChIInChI=1S/C21H24N4OS2/c1-15-4-6-16(7-5-15)13-19-23-21(28-24-19)25-10-8-17(9-11-25)14-22-20(26)18-3-2-12-27-18/h2-7,12,17H,8-11,13-14H2,1H3,(H,22,26)
InChIKeyIRMAGJQJFUGSRZ-UHFFFAOYSA-N
XLogP4.15
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
3-chloro-N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]benzamide
CID 5197010
(2R)-2-ethyl-N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]hexanamide
CID 7301611
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-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-phenylbenzamide
CID 5026608
1-(3-cyanophenyl)-3-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea
CID 3269604
[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methylazanium
CID 7418733
N-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-methoxybenzamide
CID 3915143
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]-2-methoxyacetamide
CID 3888156
1-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-(2-methylphenyl)urea
CID 3921559
N-[[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-2-(4-fluorophenyl)acetamide
CID 3898507

Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]thiophene-2-carboxamide (CID 3991578) is N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]thiophene-2-carboxamide is Cc1ccc(Cc2nsc(N3CCC(CNC(=O)c4cccs4)CC3)n2)cc1.
What is the InChIKey of N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]thiophene-2-carboxamide?
The InChIKey is IRMAGJQJFUGSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS2/c1-15-4-6-16(7-5-15)13-19-23-21(28-24-19)25-10-8-17(9-11-25)14-22-20(26)18-3-2-12-27-18/h2-7,12,17H,8-11,13-14H2,1H3,(H,22,26).
What are the key properties of N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]thiophene-2-carboxamide?
N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]thiophene-2-carboxamide has a molecular weight of 412.58 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 3991578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).