[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone

C22H30N4OS — CID 4302225

IUPAC[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCc1ccc(Cc2nsc(N3CCC(C(=O)N4CCC(C)CC4)CC3)n2)cc1
InChIInChI=1S/C22H30N4OS/c1-16-3-5-18(6-4-16)15-20-23-22(28-24-20)26-13-9-19(10-14-26)21(27)25-11-7-17(2)8-12-25/h3-6,17,19H,7-15H2,1-2H3
InChIKeyMUDQSIQICLVGTJ-UHFFFAOYSA-N
MW398.58 g/mol
LogP3.91
Rot. Bonds4

About [1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone

[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 4302225) has the molecular formula C22H30N4OS and a molecular weight of 398.58 g/mol. Its IUPAC name is [1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
PubChem CID4302225
Molecular FormulaC22H30N4OS
Molecular Weight398.58 g/mol
Exact Mass398.21
IUPAC Name[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCc1ccc(Cc2nsc(N3CCC(C(=O)N4CCC(C)CC4)CC3)n2)cc1
InChIInChI=1S/C22H30N4OS/c1-16-3-5-18(6-4-16)15-20-23-22(28-24-20)26-13-9-19(10-14-26)21(27)25-11-7-17(2)8-12-25/h3-6,17,19H,7-15H2,1-2H3
InChIKeyMUDQSIQICLVGTJ-UHFFFAOYSA-N
XLogP3.91
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cyclobutyl-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
CID 5028110
cyclopentyl-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
CID 5041952
cyclohexyl-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 3935705
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methanone
CID 4537976
[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 4011502
[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 3511979
[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 42778267
cyclopentyl-[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
CID 3987218
N-(3-methylbutyl)-1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide
CID 3944044
[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methylazanium
CID 7418733
[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-cyclobutylmethanone
CID 3981910
[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 3499569

Frequently Asked Questions

What is the IUPAC name of [1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone (CID 4302225) is [1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone is Cc1ccc(Cc2nsc(N3CCC(C(=O)N4CCC(C)CC4)CC3)n2)cc1.
What is the InChIKey of [1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is MUDQSIQICLVGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4OS/c1-16-3-5-18(6-4-16)15-20-23-22(28-24-20)26-13-9-19(10-14-26)21(27)25-11-7-17(2)8-12-25/h3-6,17,19H,7-15H2,1-2H3.
What are the key properties of [1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone?
[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 398.58 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 4302225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).