N-[2-(2-hydroxyphenyl)ethyl]-2-(1-methylpiperidin-4-yl)-1,3-benzothiazole-6-carboxamide

C22H25N3O2S — CID 175591631

IUPACN-[2-(2-hydroxyphenyl)ethyl]-2-(1-methylpiperidin-4-yl)-1,3-benzothiazole-6-carboxamide
SMILESCN1CCC(c2nc3ccc(C(=O)NCCc4ccccc4O)cc3s2)CC1
InChIInChI=1S/C22H25N3O2S/c1-25-12-9-16(10-13-25)22-24-18-7-6-17(14-20(18)28-22)21(27)23-11-8-15-4-2-3-5-19(15)26/h2-7,14,16,26H,8-13H2,1H3,(H,23,27)
InChIKeyGMDORPDCQZNKHV-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.78
Rot. Bonds5

About N-[2-(2-hydroxyphenyl)ethyl]-2-(1-methylpiperidin-4-yl)-1,3-benzothiazole-6-carboxamide

N-[2-(2-hydroxyphenyl)ethyl]-2-(1-methylpiperidin-4-yl)-1,3-benzothiazole-6-carboxamide (PubChem CID 175591631) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is N-[2-(2-hydroxyphenyl)ethyl]-2-(1-methylpiperidin-4-yl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[2-(2-hydroxyphenyl)ethyl]-2-(1-methylpiperidin-4-yl)-1,3-benzothiazole-6-carboxamide
PubChem CID175591631
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC NameN-[2-(2-hydroxyphenyl)ethyl]-2-(1-methylpiperidin-4-yl)-1,3-benzothiazole-6-carboxamide
SMILESCN1CCC(c2nc3ccc(C(=O)NCCc4ccccc4O)cc3s2)CC1
InChIInChI=1S/C22H25N3O2S/c1-25-12-9-16(10-13-25)22-24-18-7-6-17(14-20(18)28-22)21(27)23-11-8-15-4-2-3-5-19(15)26/h2-7,14,16,26H,8-13H2,1H3,(H,23,27)
InChIKeyGMDORPDCQZNKHV-UHFFFAOYSA-N
XLogP3.78
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-hydroxyphenyl)ethyl]-2-(1-methylpiperidin-4-yl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[2-(2-hydroxyphenyl)ethyl]-2-(1-methylpiperidin-4-yl)-1,3-benzothiazole-6-carboxamide (CID 175591631) is N-[2-(2-hydroxyphenyl)ethyl]-2-(1-methylpiperidin-4-yl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[2-(2-hydroxyphenyl)ethyl]-2-(1-methylpiperidin-4-yl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[2-(2-hydroxyphenyl)ethyl]-2-(1-methylpiperidin-4-yl)-1,3-benzothiazole-6-carboxamide is CN1CCC(c2nc3ccc(C(=O)NCCc4ccccc4O)cc3s2)CC1.
What is the InChIKey of N-[2-(2-hydroxyphenyl)ethyl]-2-(1-methylpiperidin-4-yl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is GMDORPDCQZNKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-25-12-9-16(10-13-25)22-24-18-7-6-17(14-20(18)28-22)21(27)23-11-8-15-4-2-3-5-19(15)26/h2-7,14,16,26H,8-13H2,1H3,(H,23,27).
What are the key properties of N-[2-(2-hydroxyphenyl)ethyl]-2-(1-methylpiperidin-4-yl)-1,3-benzothiazole-6-carboxamide?
N-[2-(2-hydroxyphenyl)ethyl]-2-(1-methylpiperidin-4-yl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 395.53 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-hydroxyphenyl)ethyl]-2-(1-methylpiperidin-4-yl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 175591631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).