N-[2-hydroxy-2-(oxan-4-yl)-2-phenylethyl]-1,3-benzothiazole-6-carboxamide

C21H22N2O3S — CID 122243818

IUPACN-[2-hydroxy-2-(oxan-4-yl)-2-phenylethyl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCC(O)(c1ccccc1)C1CCOCC1)c1ccc2ncsc2c1
InChIInChI=1S/C21H22N2O3S/c24-20(15-6-7-18-19(12-15)27-14-23-18)22-13-21(25,16-4-2-1-3-5-16)17-8-10-26-11-9-17/h1-7,12,14,17,25H,8-11,13H2,(H,22,24)
InChIKeyGZBMWQDVBHRMEE-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.34
Rot. Bonds5

About N-[2-hydroxy-2-(oxan-4-yl)-2-phenylethyl]-1,3-benzothiazole-6-carboxamide

N-[2-hydroxy-2-(oxan-4-yl)-2-phenylethyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 122243818) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-[2-hydroxy-2-(oxan-4-yl)-2-phenylethyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[2-hydroxy-2-(oxan-4-yl)-2-phenylethyl]-1,3-benzothiazole-6-carboxamide
PubChem CID122243818
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC NameN-[2-hydroxy-2-(oxan-4-yl)-2-phenylethyl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCC(O)(c1ccccc1)C1CCOCC1)c1ccc2ncsc2c1
InChIInChI=1S/C21H22N2O3S/c24-20(15-6-7-18-19(12-15)27-14-23-18)22-13-21(25,16-4-2-1-3-5-16)17-8-10-26-11-9-17/h1-7,12,14,17,25H,8-11,13H2,(H,22,24)
InChIKeyGZBMWQDVBHRMEE-UHFFFAOYSA-N
XLogP3.34
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-2-(oxan-4-yl)-2-phenylethyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[2-hydroxy-2-(oxan-4-yl)-2-phenylethyl]-1,3-benzothiazole-6-carboxamide (CID 122243818) is N-[2-hydroxy-2-(oxan-4-yl)-2-phenylethyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[2-hydroxy-2-(oxan-4-yl)-2-phenylethyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[2-hydroxy-2-(oxan-4-yl)-2-phenylethyl]-1,3-benzothiazole-6-carboxamide is O=C(NCC(O)(c1ccccc1)C1CCOCC1)c1ccc2ncsc2c1.
What is the InChIKey of N-[2-hydroxy-2-(oxan-4-yl)-2-phenylethyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is GZBMWQDVBHRMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c24-20(15-6-7-18-19(12-15)27-14-23-18)22-13-21(25,16-4-2-1-3-5-16)17-8-10-26-11-9-17/h1-7,12,14,17,25H,8-11,13H2,(H,22,24).
What are the key properties of N-[2-hydroxy-2-(oxan-4-yl)-2-phenylethyl]-1,3-benzothiazole-6-carboxamide?
N-[2-hydroxy-2-(oxan-4-yl)-2-phenylethyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 382.49 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-2-(oxan-4-yl)-2-phenylethyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 122243818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).