N-[2,6-di(propan-2-yl)phenyl]-2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetamide

C20H29N2O2S+ — CID 22220645

IUPACN-[2,6-di(propan-2-yl)phenyl]-2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetamide
SMILESCc1c(CCO)sc[n+]1CC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C20H28N2O2S/c1-13(2)16-7-6-8-17(14(3)4)20(16)21-19(24)11-22-12-25-18(9-10-23)15(22)5/h6-8,12-14,23H,9-11H2,1-5H3/p+1
InChIKeyHCODSNYXIYTMMW-UHFFFAOYSA-O
MW361.53 g/mol
LogP3.76
Rot. Bonds7

About N-[2,6-di(propan-2-yl)phenyl]-2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetamide

N-[2,6-di(propan-2-yl)phenyl]-2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetamide (PubChem CID 22220645) has the molecular formula C20H29N2O2S+ and a molecular weight of 361.53 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetamide.

Molecular Properties

Compound NameN-[2,6-di(propan-2-yl)phenyl]-2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetamide
PubChem CID22220645
Molecular FormulaC20H29N2O2S+
Molecular Weight361.53 g/mol
Exact Mass361.19
IUPAC NameN-[2,6-di(propan-2-yl)phenyl]-2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetamide
SMILESCc1c(CCO)sc[n+]1CC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C20H28N2O2S/c1-13(2)16-7-6-8-17(14(3)4)20(16)21-19(24)11-22-12-25-18(9-10-23)15(22)5/h6-8,12-14,23H,9-11H2,1-5H3/p+1
InChIKeyHCODSNYXIYTMMW-UHFFFAOYSA-O
XLogP3.76
TPSA53.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetamide?
The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetamide (CID 22220645) is N-[2,6-di(propan-2-yl)phenyl]-2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetamide.
What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetamide?
The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetamide is Cc1c(CCO)sc[n+]1CC(=O)Nc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetamide?
The InChIKey is HCODSNYXIYTMMW-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H28N2O2S/c1-13(2)16-7-6-8-17(14(3)4)20(16)21-19(24)11-22-12-25-18(9-10-23)15(22)5/h6-8,12-14,23H,9-11H2,1-5H3/p+1.
What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetamide?
N-[2,6-di(propan-2-yl)phenyl]-2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetamide has a molecular weight of 361.53 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-di(propan-2-yl)phenyl]-2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetamide is sourced from PubChem (CID 22220645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).