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

C21H30N4OS — CID 3944044

IUPACN-(3-methylbutyl)-1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide
SMILESCc1ccc(Cc2nsc(N3CCC(C(=O)NCCC(C)C)CC3)n2)cc1
InChIInChI=1S/C21H30N4OS/c1-15(2)8-11-22-20(26)18-9-12-25(13-10-18)21-23-19(24-27-21)14-17-6-4-16(3)5-7-17/h4-7,15,18H,8-14H2,1-3H3,(H,22,26)
InChIKeyMHZUQFXYXPFZIL-UHFFFAOYSA-N
MW386.57 g/mol
LogP3.82
Rot. Bonds7

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

N-(3-methylbutyl)-1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide (PubChem CID 3944044) has the molecular formula C21H30N4OS and a molecular weight of 386.57 g/mol. Its IUPAC name is N-(3-methylbutyl)-1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide
PubChem CID3944044
Molecular FormulaC21H30N4OS
Molecular Weight386.57 g/mol
Exact Mass386.21
IUPAC NameN-(3-methylbutyl)-1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide
SMILESCc1ccc(Cc2nsc(N3CCC(C(=O)NCCC(C)C)CC3)n2)cc1
InChIInChI=1S/C21H30N4OS/c1-15(2)8-11-22-20(26)18-9-12-25(13-10-18)21-23-19(24-27-21)14-17-6-4-16(3)5-7-17/h4-7,15,18H,8-14H2,1-3H3,(H,22,26)
InChIKeyMHZUQFXYXPFZIL-UHFFFAOYSA-N
XLogP3.82
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]cyclopentanecarboxamide
CID 3936527
1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(2-methylpropyl)piperidine-4-carboxamide
CID 5155000
1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(3-methylbutyl)piperidine-3-carboxamide
CID 4638004
1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-butylpiperidine-4-carboxamide
CID 3963425
[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 4302225
cyclobutyl-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
CID 5028110
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide
CID 3916924
cyclopentyl-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
CID 5041952
1-N-(3-methylbutyl)-4-N-[(4-methylphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109148148
(3S)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 7283455
(3R)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 7283452
(2R)-2-ethyl-N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]hexanamide
CID 7301611

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide?
The IUPAC name of N-(3-methylbutyl)-1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide (CID 3944044) is N-(3-methylbutyl)-1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-(3-methylbutyl)-1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide?
The canonical SMILES for N-(3-methylbutyl)-1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide is Cc1ccc(Cc2nsc(N3CCC(C(=O)NCCC(C)C)CC3)n2)cc1.
What is the InChIKey of N-(3-methylbutyl)-1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide?
The InChIKey is MHZUQFXYXPFZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS/c1-15(2)8-11-22-20(26)18-9-12-25(13-10-18)21-23-19(24-27-21)14-17-6-4-16(3)5-7-17/h4-7,15,18H,8-14H2,1-3H3,(H,22,26).
What are the key properties of N-(3-methylbutyl)-1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide?
N-(3-methylbutyl)-1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide has a molecular weight of 386.57 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide is sourced from PubChem (CID 3944044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).