N-[2-(dimethylamino)ethyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-1H-indole-3-carboxamide;hydrochloride

C21H20ClF3N4O2S — CID 71782913

IUPACN-[2-(dimethylamino)ethyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-1H-indole-3-carboxamide;hydrochloride
SMILESCN(C)CCN(C(=O)c1c[nH]c2ccccc12)c1nc2ccc(OC(F)(F)F)cc2s1.Cl
InChIInChI=1S/C21H19F3N4O2S.ClH/c1-27(2)9-10-28(19(29)15-12-25-16-6-4-3-5-14(15)16)20-26-17-8-7-13(11-18(17)31-20)30-21(22,23)24;/h3-8,11-12,25H,9-10H2,1-2H3;1H
InChIKeyKCTOUZYULNNTDP-UHFFFAOYSA-N
MW484.93 g/mol
LogP5.31
Rot. Bonds6

About N-[2-(dimethylamino)ethyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-1H-indole-3-carboxamide;hydrochloride

N-[2-(dimethylamino)ethyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-1H-indole-3-carboxamide;hydrochloride (PubChem CID 71782913) has the molecular formula C21H20ClF3N4O2S and a molecular weight of 484.93 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-1H-indole-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-1H-indole-3-carboxamide;hydrochloride
PubChem CID71782913
Molecular FormulaC21H20ClF3N4O2S
Molecular Weight484.93 g/mol
Exact Mass484.09
IUPAC NameN-[2-(dimethylamino)ethyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-1H-indole-3-carboxamide;hydrochloride
SMILESCN(C)CCN(C(=O)c1c[nH]c2ccccc12)c1nc2ccc(OC(F)(F)F)cc2s1.Cl
InChIInChI=1S/C21H19F3N4O2S.ClH/c1-27(2)9-10-28(19(29)15-12-25-16-6-4-3-5-14(15)16)20-26-17-8-7-13(11-18(17)31-20)30-21(22,23)24;/h3-8,11-12,25H,9-10H2,1-2H3;1H
InChIKeyKCTOUZYULNNTDP-UHFFFAOYSA-N
XLogP5.31
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.93
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-1H-indole-3-carboxamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-1H-indole-3-carboxamide;hydrochloride (CID 71782913) is N-[2-(dimethylamino)ethyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-1H-indole-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-1H-indole-3-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-1H-indole-3-carboxamide;hydrochloride is CN(C)CCN(C(=O)c1c[nH]c2ccccc12)c1nc2ccc(OC(F)(F)F)cc2s1.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-1H-indole-3-carboxamide;hydrochloride?
The InChIKey is KCTOUZYULNNTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2S.ClH/c1-27(2)9-10-28(19(29)15-12-25-16-6-4-3-5-14(15)16)20-26-17-8-7-13(11-18(17)31-20)30-21(22,23)24;/h3-8,11-12,25H,9-10H2,1-2H3;1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-1H-indole-3-carboxamide;hydrochloride?
N-[2-(dimethylamino)ethyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-1H-indole-3-carboxamide;hydrochloride has a molecular weight of 484.93 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-1H-indole-3-carboxamide;hydrochloride is sourced from PubChem (CID 71782913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).