N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide

C21H22N3OS+ — CID 9488636

IUPACN-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide
SMILESO=C(N[C@@H]1CC[NH+](Cc2ccccc2)C1)c1csc(-c2ccccc2)n1
InChIInChI=1S/C21H21N3OS/c25-20(19-15-26-21(23-19)17-9-5-2-6-10-17)22-18-11-12-24(14-18)13-16-7-3-1-4-8-16/h1-10,15,18H,11-14H2,(H,22,25)/p+1/t18-/m1/s1
InChIKeyTZMYEDMGOPRYDP-GOSISDBHSA-O
MW364.49 g/mol
LogP2.40
Rot. Bonds5

About N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide

N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide (PubChem CID 9488636) has the molecular formula C21H22N3OS+ and a molecular weight of 364.49 g/mol. Its IUPAC name is N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide
PubChem CID9488636
Molecular FormulaC21H22N3OS+
Molecular Weight364.49 g/mol
Exact Mass364.15
IUPAC NameN-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide
SMILESO=C(N[C@@H]1CC[NH+](Cc2ccccc2)C1)c1csc(-c2ccccc2)n1
InChIInChI=1S/C21H21N3OS/c25-20(19-15-26-21(23-19)17-9-5-2-6-10-17)22-18-11-12-24(14-18)13-16-7-3-1-4-8-16/h1-10,15,18H,11-14H2,(H,22,25)/p+1/t18-/m1/s1
InChIKeyTZMYEDMGOPRYDP-GOSISDBHSA-O
XLogP2.40
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 9488628
N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 9488626
N-(4-hydroxycyclohexyl)-2-phenyl-1,3-thiazole-4-carboxamide
CID 78810994
4-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 119229160
2-phenyl-N-pyrrolidin-3-yl-1,3-thiazole-4-carboxamide
CID 119453994
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-phenyl-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119459274
N-(1-benzylpiperidin-4-yl)-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 27673424
2-(4-chlorophenyl)-N-cyclopropyl-1,3-thiazole-4-carboxamide
CID 26736860
N-(1-benzylpyrrolidin-3-yl)-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 18291363
N-[2-(aminomethyl)cyclopentyl]-2-phenyl-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119604930
N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-phenylsulfanylpyridine-3-carboxamide
CID 9118982
2-phenyl-N-[(5R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]-1,3-thiazole-4-carboxamide
CID 124759639

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide (CID 9488636) is N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide is O=C(N[C@@H]1CC[NH+](Cc2ccccc2)C1)c1csc(-c2ccccc2)n1.
What is the InChIKey of N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide?
The InChIKey is TZMYEDMGOPRYDP-GOSISDBHSA-O. The full InChI is InChI=1S/C21H21N3OS/c25-20(19-15-26-21(23-19)17-9-5-2-6-10-17)22-18-11-12-24(14-18)13-16-7-3-1-4-8-16/h1-10,15,18H,11-14H2,(H,22,25)/p+1/t18-/m1/s1.
What are the key properties of N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide?
N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide has a molecular weight of 364.49 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 9488636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).