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

C20H21ClN4O2S2 — CID 44923016

IUPACN-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride
SMILESCOc1ccc2nc(N(CCN(C)C)C(=O)c3ccc4ncsc4c3)sc2c1.Cl
InChIInChI=1S/C20H20N4O2S2.ClH/c1-23(2)8-9-24(19(25)13-4-6-15-17(10-13)27-12-21-15)20-22-16-7-5-14(26-3)11-18(16)28-20;/h4-7,10-12H,8-9H2,1-3H3;1H
InChIKeyLCLOBPFGDQQOHF-UHFFFAOYSA-N
MW449.00 g/mol
LogP4.54
Rot. Bonds6

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

N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride (PubChem CID 44923016) has the molecular formula C20H21ClN4O2S2 and a molecular weight of 449.00 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride
PubChem CID44923016
Molecular FormulaC20H21ClN4O2S2
Molecular Weight449.00 g/mol
Exact Mass448.08
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride
SMILESCOc1ccc2nc(N(CCN(C)C)C(=O)c3ccc4ncsc4c3)sc2c1.Cl
InChIInChI=1S/C20H20N4O2S2.ClH/c1-23(2)8-9-24(19(25)13-4-6-15-17(10-13)27-12-21-15)20-22-16-7-5-14(26-3)11-18(16)28-20;/h4-7,10-12H,8-9H2,1-3H3;1H
InChIKeyLCLOBPFGDQQOHF-UHFFFAOYSA-N
XLogP4.54
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.00
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride (CID 44923016) is N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride is COc1ccc2nc(N(CCN(C)C)C(=O)c3ccc4ncsc4c3)sc2c1.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride?
The InChIKey is LCLOBPFGDQQOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S2.ClH/c1-23(2)8-9-24(19(25)13-4-6-15-17(10-13)27-12-21-15)20-22-16-7-5-14(26-3)11-18(16)28-20;/h4-7,10-12H,8-9H2,1-3H3;1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride?
N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride has a molecular weight of 449.00 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride is sourced from PubChem (CID 44923016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).