2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[2-(dimethylamino)ethyl]acetamide

C22H28N4O2S — CID 45488816

IUPAC2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[2-(dimethylamino)ethyl]acetamide
SMILESCN(C)CCNC(=O)COc1ccc(-c2nc3ccccc3s2)cc1CN(C)C
InChIInChI=1S/C22H28N4O2S/c1-25(2)12-11-23-21(27)15-28-19-10-9-16(13-17(19)14-26(3)4)22-24-18-7-5-6-8-20(18)29-22/h5-10,13H,11-12,14-15H2,1-4H3,(H,23,27)
InChIKeyIYEVQJBGBXEXFY-UHFFFAOYSA-N
MW412.56 g/mol
LogP3.08
Rot. Bonds9

About 2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[2-(dimethylamino)ethyl]acetamide

2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[2-(dimethylamino)ethyl]acetamide (PubChem CID 45488816) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[2-(dimethylamino)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[2-(dimethylamino)ethyl]acetamide
PubChem CID45488816
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[2-(dimethylamino)ethyl]acetamide
SMILESCN(C)CCNC(=O)COc1ccc(-c2nc3ccccc3s2)cc1CN(C)C
InChIInChI=1S/C22H28N4O2S/c1-25(2)12-11-23-21(27)15-28-19-10-9-16(13-17(19)14-26(3)4)22-24-18-7-5-6-8-20(18)29-22/h5-10,13H,11-12,14-15H2,1-4H3,(H,23,27)
InChIKeyIYEVQJBGBXEXFY-UHFFFAOYSA-N
XLogP3.08
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[2-(dimethylamino)ethyl]acetamide?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[2-(dimethylamino)ethyl]acetamide (CID 45488816) is 2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[2-(dimethylamino)ethyl]acetamide.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[2-(dimethylamino)ethyl]acetamide?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[2-(dimethylamino)ethyl]acetamide is CN(C)CCNC(=O)COc1ccc(-c2nc3ccccc3s2)cc1CN(C)C.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[2-(dimethylamino)ethyl]acetamide?
The InChIKey is IYEVQJBGBXEXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-25(2)12-11-23-21(27)15-28-19-10-9-16(13-17(19)14-26(3)4)22-24-18-7-5-6-8-20(18)29-22/h5-10,13H,11-12,14-15H2,1-4H3,(H,23,27).
What are the key properties of 2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[2-(dimethylamino)ethyl]acetamide?
2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[2-(dimethylamino)ethyl]acetamide has a molecular weight of 412.56 g/mol, XLogP of 3.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[2-(dimethylamino)ethyl]acetamide is sourced from PubChem (CID 45488816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).