N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide

C21H22N4OS2 — CID 7507743

IUPACN-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide
SMILESCCc1ccc2nc(N(CCN(C)C)C(=O)c3ccc4ncsc4c3)sc2c1
InChIInChI=1S/C21H22N4OS2/c1-4-14-5-7-17-19(11-14)28-21(23-17)25(10-9-24(2)3)20(26)15-6-8-16-18(12-15)27-13-22-16/h5-8,11-13H,4,9-10H2,1-3H3
InChIKeySGDCQLOWOTYOIT-UHFFFAOYSA-N
MW410.57 g/mol
LogP4.68
Rot. Bonds6

About N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide

N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide (PubChem CID 7507743) has the molecular formula C21H22N4OS2 and a molecular weight of 410.57 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide
PubChem CID7507743
Molecular FormulaC21H22N4OS2
Molecular Weight410.57 g/mol
Exact Mass410.12
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide
SMILESCCc1ccc2nc(N(CCN(C)C)C(=O)c3ccc4ncsc4c3)sc2c1
InChIInChI=1S/C21H22N4OS2/c1-4-14-5-7-17-19(11-14)28-21(23-17)25(10-9-24(2)3)20(26)15-6-8-16-18(12-15)27-13-22-16/h5-8,11-13H,4,9-10H2,1-3H3
InChIKeySGDCQLOWOTYOIT-UHFFFAOYSA-N
XLogP4.68
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.57
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide (CID 7507743) is N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide is CCc1ccc2nc(N(CCN(C)C)C(=O)c3ccc4ncsc4c3)sc2c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is SGDCQLOWOTYOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS2/c1-4-14-5-7-17-19(11-14)28-21(23-17)25(10-9-24(2)3)20(26)15-6-8-16-18(12-15)27-13-22-16/h5-8,11-13H,4,9-10H2,1-3H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide?
N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 410.57 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 7507743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).