2-[1-[2-methyl-2-(methyldisulfanyl)propyl]piperidin-4-yl]-N-(2-methylphenyl)-1,3-thiazole-4-carboxamide

C21H29N3OS3 — CID 142983062

IUPAC2-[1-[2-methyl-2-(methyldisulfanyl)propyl]piperidin-4-yl]-N-(2-methylphenyl)-1,3-thiazole-4-carboxamide
SMILESCSSC(C)(C)CN1CCC(c2nc(C(=O)Nc3ccccc3C)cs2)CC1
InChIInChI=1S/C21H29N3OS3/c1-15-7-5-6-8-17(15)22-19(25)18-13-27-20(23-18)16-9-11-24(12-10-16)14-21(2,3)28-26-4/h5-8,13,16H,9-12,14H2,1-4H3,(H,22,25)
InChIKeyJVOQJSXYZHYCIQ-UHFFFAOYSA-N
MW435.68 g/mol
LogP5.67
Rot. Bonds7

About 2-[1-[2-methyl-2-(methyldisulfanyl)propyl]piperidin-4-yl]-N-(2-methylphenyl)-1,3-thiazole-4-carboxamide

2-[1-[2-methyl-2-(methyldisulfanyl)propyl]piperidin-4-yl]-N-(2-methylphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 142983062) has the molecular formula C21H29N3OS3 and a molecular weight of 435.68 g/mol. Its IUPAC name is 2-[1-[2-methyl-2-(methyldisulfanyl)propyl]piperidin-4-yl]-N-(2-methylphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-[2-methyl-2-(methyldisulfanyl)propyl]piperidin-4-yl]-N-(2-methylphenyl)-1,3-thiazole-4-carboxamide
PubChem CID142983062
Molecular FormulaC21H29N3OS3
Molecular Weight435.68 g/mol
Exact Mass435.15
IUPAC Name2-[1-[2-methyl-2-(methyldisulfanyl)propyl]piperidin-4-yl]-N-(2-methylphenyl)-1,3-thiazole-4-carboxamide
SMILESCSSC(C)(C)CN1CCC(c2nc(C(=O)Nc3ccccc3C)cs2)CC1
InChIInChI=1S/C21H29N3OS3/c1-15-7-5-6-8-17(15)22-19(25)18-13-27-20(23-18)16-9-11-24(12-10-16)14-21(2,3)28-26-4/h5-8,13,16H,9-12,14H2,1-4H3,(H,22,25)
InChIKeyJVOQJSXYZHYCIQ-UHFFFAOYSA-N
XLogP5.67
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.68
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

2-[1-[2-methyl-2-(methyldisulfanyl)propyl]piperidin-4-yl]-N-[2-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide
CID 89373735
N-[4-fluoro-2-(4-hydroxyphenyl)phenyl]-2-[1-[2-methyl-2-(methyldisulfanyl)propyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 142982926
N-(2-tert-butylphenyl)-2-[1-(2-methylbutyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209425
heptane;N-(2-methylphenyl)-2-[1-(4-oxopentanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 142982967
N-(2-tert-butylphenyl)-2-(1-pent-4-enylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 59209177
N-[2-(4-aminophenyl)phenyl]-2-[1-(3-methylsulfanylpropyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 89200240
N-(2-tert-butylphenyl)-2-[1-(2-ethylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59208894
N-[2-(4-chlorophenyl)phenyl]-2-[1-(2-methylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209521
N-(2-tert-butylphenyl)-2-(1-propylsulfonylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 59210272
N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-[1-(3-methylsulfanylpropyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 142983158
2-methoxyethyl 4-[4-[(2-tert-butylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 59210330
N-(2-tert-butylphenyl)-2-[1-[3-(furan-2-yl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59210275

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-methyl-2-(methyldisulfanyl)propyl]piperidin-4-yl]-N-(2-methylphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[1-[2-methyl-2-(methyldisulfanyl)propyl]piperidin-4-yl]-N-(2-methylphenyl)-1,3-thiazole-4-carboxamide (CID 142983062) is 2-[1-[2-methyl-2-(methyldisulfanyl)propyl]piperidin-4-yl]-N-(2-methylphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-[2-methyl-2-(methyldisulfanyl)propyl]piperidin-4-yl]-N-(2-methylphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-[2-methyl-2-(methyldisulfanyl)propyl]piperidin-4-yl]-N-(2-methylphenyl)-1,3-thiazole-4-carboxamide is CSSC(C)(C)CN1CCC(c2nc(C(=O)Nc3ccccc3C)cs2)CC1.
What is the InChIKey of 2-[1-[2-methyl-2-(methyldisulfanyl)propyl]piperidin-4-yl]-N-(2-methylphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is JVOQJSXYZHYCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3OS3/c1-15-7-5-6-8-17(15)22-19(25)18-13-27-20(23-18)16-9-11-24(12-10-16)14-21(2,3)28-26-4/h5-8,13,16H,9-12,14H2,1-4H3,(H,22,25).
What are the key properties of 2-[1-[2-methyl-2-(methyldisulfanyl)propyl]piperidin-4-yl]-N-(2-methylphenyl)-1,3-thiazole-4-carboxamide?
2-[1-[2-methyl-2-(methyldisulfanyl)propyl]piperidin-4-yl]-N-(2-methylphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 435.68 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-methyl-2-(methyldisulfanyl)propyl]piperidin-4-yl]-N-(2-methylphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 142983062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).