N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide

C23H26N3OS+ — CID 9488628

IUPACN-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
SMILESCc1ccc(-c2nc(CC(=O)N[C@H]3CC[NH+](Cc4ccccc4)C3)cs2)cc1
InChIInChI=1S/C23H25N3OS/c1-17-7-9-19(10-8-17)23-25-21(16-28-23)13-22(27)24-20-11-12-26(15-20)14-18-5-3-2-4-6-18/h2-10,16,20H,11-15H2,1H3,(H,24,27)/p+1/t20-/m0/s1
InChIKeyLHXXUCZGIFUGDU-FQEVSTJZSA-O
MW392.55 g/mol
LogP2.63
Rot. Bonds6

About N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide

N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide (PubChem CID 9488628) has the molecular formula C23H26N3OS+ and a molecular weight of 392.55 g/mol. Its IUPAC name is N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
PubChem CID9488628
Molecular FormulaC23H26N3OS+
Molecular Weight392.55 g/mol
Exact Mass392.18
IUPAC NameN-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
SMILESCc1ccc(-c2nc(CC(=O)N[C@H]3CC[NH+](Cc4ccccc4)C3)cs2)cc1
InChIInChI=1S/C23H25N3OS/c1-17-7-9-19(10-8-17)23-25-21(16-28-23)13-22(27)24-20-11-12-26(15-20)14-18-5-3-2-4-6-18/h2-10,16,20H,11-15H2,1H3,(H,24,27)/p+1/t20-/m0/s1
InChIKeyLHXXUCZGIFUGDU-FQEVSTJZSA-O
XLogP2.63
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 9488626
N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 9488636
N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-2-phenylacetamide
CID 6467576
N-(4-ethylcyclohexyl)-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 112816461
N-cyclopropyl-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 17438306
N-cyclohexyl-2-[2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 135734499
2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-N-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]acetamide
CID 35223783
2-[2-[4-[(4-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetate
CID 39159726
N-[2-(benzenesulfonyl)ethyl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 60515359
ethyl 1-[2-[[(3S)-1-benzylpyrrolidin-1-ium-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8772973
2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-N-(pyrrolidin-2-ylmethyl)acetamide
CID 119510569
N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8595650

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide?
The IUPAC name of N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide (CID 9488628) is N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide is Cc1ccc(-c2nc(CC(=O)N[C@H]3CC[NH+](Cc4ccccc4)C3)cs2)cc1.
What is the InChIKey of N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide?
The InChIKey is LHXXUCZGIFUGDU-FQEVSTJZSA-O. The full InChI is InChI=1S/C23H25N3OS/c1-17-7-9-19(10-8-17)23-25-21(16-28-23)13-22(27)24-20-11-12-26(15-20)14-18-5-3-2-4-6-18/h2-10,16,20H,11-15H2,1H3,(H,24,27)/p+1/t20-/m0/s1.
What are the key properties of N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide?
N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide has a molecular weight of 392.55 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 9488628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).