N-(4-methylphenyl)-2-[4-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-thiazol-2-yl]acetamide

C21H24N3OS2+ — CID 9000498

IUPACN-(4-methylphenyl)-2-[4-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCc1ccc(NC(=O)Cc2nc(C[NH+]3CCc4sccc4[C@H]3C)cs2)cc1
InChIInChI=1S/C21H23N3OS2/c1-14-3-5-16(6-4-14)22-20(25)11-21-23-17(13-27-21)12-24-9-7-19-18(15(24)2)8-10-26-19/h3-6,8,10,13,15H,7,9,11-12H2,1-2H3,(H,22,25)/p+1/t15-/m1/s1
InChIKeyIFNOAQVNZHHNGF-OAHLLOKOSA-O
MW398.58 g/mol
LogP3.40
Rot. Bonds5

About N-(4-methylphenyl)-2-[4-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-thiazol-2-yl]acetamide

N-(4-methylphenyl)-2-[4-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 9000498) has the molecular formula C21H24N3OS2+ and a molecular weight of 398.58 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-[4-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-2-[4-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID9000498
Molecular FormulaC21H24N3OS2+
Molecular Weight398.58 g/mol
Exact Mass398.14
IUPAC NameN-(4-methylphenyl)-2-[4-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCc1ccc(NC(=O)Cc2nc(C[NH+]3CCc4sccc4[C@H]3C)cs2)cc1
InChIInChI=1S/C21H23N3OS2/c1-14-3-5-16(6-4-14)22-20(25)11-21-23-17(13-27-21)12-24-9-7-19-18(15(24)2)8-10-26-19/h3-6,8,10,13,15H,7,9,11-12H2,1-2H3,(H,22,25)/p+1/t15-/m1/s1
InChIKeyIFNOAQVNZHHNGF-OAHLLOKOSA-O
XLogP3.40
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(4-methylphenyl)-2-[4-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-thiazol-2-yl]acetamide with MolForge

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Related Compounds

1-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxamide
CID 8530687
N-(3,5-dimethylphenyl)-2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 8999842
2-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 9006638
2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(4-methylphenyl)acetamide
CID 9001997
trans-[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8020526
2-[4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 11940369
2-[methyl-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]amino]propanoic acid
CID 119913071
2-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 111496477
2-[4-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 78826317
ethyl-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8906650
2-[4-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 78788127
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl furan-2-carboxylate
CID 2662246

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-2-[4-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-(4-methylphenyl)-2-[4-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-thiazol-2-yl]acetamide (CID 9000498) is N-(4-methylphenyl)-2-[4-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-(4-methylphenyl)-2-[4-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-(4-methylphenyl)-2-[4-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-thiazol-2-yl]acetamide is Cc1ccc(NC(=O)Cc2nc(C[NH+]3CCc4sccc4[C@H]3C)cs2)cc1.
What is the InChIKey of N-(4-methylphenyl)-2-[4-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is IFNOAQVNZHHNGF-OAHLLOKOSA-O. The full InChI is InChI=1S/C21H23N3OS2/c1-14-3-5-16(6-4-14)22-20(25)11-21-23-17(13-27-21)12-24-9-7-19-18(15(24)2)8-10-26-19/h3-6,8,10,13,15H,7,9,11-12H2,1-2H3,(H,22,25)/p+1/t15-/m1/s1.
What are the key properties of N-(4-methylphenyl)-2-[4-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-thiazol-2-yl]acetamide?
N-(4-methylphenyl)-2-[4-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 398.58 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-2-[4-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 9000498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).