N-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide

C18H23N3O2S — CID 111102159

IUPACN-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
SMILESCC(=O)N(c1ccc(C)cc1)c1nc(CN2CCC[C@H]2CO)cs1
InChIInChI=1S/C18H23N3O2S/c1-13-5-7-16(8-6-13)21(14(2)23)18-19-15(12-24-18)10-20-9-3-4-17(20)11-22/h5-8,12,17,22H,3-4,9-11H2,1-2H3/t17-/m0/s1
InChIKeyDAJXHVQXEGLAAO-KRWDZBQOSA-N
MW345.47 g/mol
LogP3.09
Rot. Bonds5

About N-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide

N-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide (PubChem CID 111102159) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is N-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound NameN-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
PubChem CID111102159
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC NameN-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
SMILESCC(=O)N(c1ccc(C)cc1)c1nc(CN2CCC[C@H]2CO)cs1
InChIInChI=1S/C18H23N3O2S/c1-13-5-7-16(8-6-13)21(14(2)23)18-19-15(12-24-18)10-20-9-3-4-17(20)11-22/h5-8,12,17,22H,3-4,9-11H2,1-2H3/t17-/m0/s1
InChIKeyDAJXHVQXEGLAAO-KRWDZBQOSA-N
XLogP3.09
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-[[2-(N-acetyl-4-methylanilino)-1,3-thiazol-4-yl]methyl]piperidin-4-yl]methyl]acetamide
CID 47524748
N-[4-[(2,5-dimethylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide;hydrochloride
CID 120906158
N-(4-methylphenyl)-N-[4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide;hydrochloride
CID 120968058
N-[4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 55986998
N-[4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 120909382
2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N,N-dimethylacetamide
CID 78955069
N-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide
CID 17423134
N-cyclopropyl-N-[[(2S)-1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]acetamide
CID 129344059
[1-[(2-amino-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methanol
CID 126981102
[(2S)-1-[(2-chloro-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methanol
CID 130552786
N-[4-[[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 40986377
[(2R)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methanol
CID 62040964

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of N-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide (CID 111102159) is N-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for N-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for N-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide is CC(=O)N(c1ccc(C)cc1)c1nc(CN2CCC[C@H]2CO)cs1.
What is the InChIKey of N-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is DAJXHVQXEGLAAO-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-13-5-7-16(8-6-13)21(14(2)23)18-19-15(12-24-18)10-20-9-3-4-17(20)11-22/h5-8,12,17,22H,3-4,9-11H2,1-2H3/t17-/m0/s1.
What are the key properties of N-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide?
N-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 345.47 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 111102159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).