4-(diethylaminomethyl)-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide

C20H23N3O2S — CID 70684861

IUPAC4-(diethylaminomethyl)-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide
SMILESCCN(CC)Cc1ccc(C(=O)Nc2ccc3sc(CO)nc3c2)cc1
InChIInChI=1S/C20H23N3O2S/c1-3-23(4-2)12-14-5-7-15(8-6-14)20(25)21-16-9-10-18-17(11-16)22-19(13-24)26-18/h5-11,24H,3-4,12-13H2,1-2H3,(H,21,25)
InChIKeyMDWXGIFHUDEODS-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.88
Rot. Bonds7

About 4-(diethylaminomethyl)-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide

4-(diethylaminomethyl)-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide (PubChem CID 70684861) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 4-(diethylaminomethyl)-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide.

Molecular Properties

Compound Name4-(diethylaminomethyl)-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide
PubChem CID70684861
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name4-(diethylaminomethyl)-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide
SMILESCCN(CC)Cc1ccc(C(=O)Nc2ccc3sc(CO)nc3c2)cc1
InChIInChI=1S/C20H23N3O2S/c1-3-23(4-2)12-14-5-7-15(8-6-14)20(25)21-16-9-10-18-17(11-16)22-19(13-24)26-18/h5-11,24H,3-4,12-13H2,1-2H3,(H,21,25)
InChIKeyMDWXGIFHUDEODS-UHFFFAOYSA-N
XLogP3.88
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(diethylaminomethyl)-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide?
The IUPAC name of 4-(diethylaminomethyl)-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide (CID 70684861) is 4-(diethylaminomethyl)-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide.
What is the SMILES notation for 4-(diethylaminomethyl)-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide?
The canonical SMILES for 4-(diethylaminomethyl)-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide is CCN(CC)Cc1ccc(C(=O)Nc2ccc3sc(CO)nc3c2)cc1.
What is the InChIKey of 4-(diethylaminomethyl)-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide?
The InChIKey is MDWXGIFHUDEODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-3-23(4-2)12-14-5-7-15(8-6-14)20(25)21-16-9-10-18-17(11-16)22-19(13-24)26-18/h5-11,24H,3-4,12-13H2,1-2H3,(H,21,25).
What are the key properties of 4-(diethylaminomethyl)-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide?
4-(diethylaminomethyl)-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide has a molecular weight of 369.49 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylaminomethyl)-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide is sourced from PubChem (CID 70684861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).