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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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).