3-chloro-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride

C21H20Cl2FN3OS2 — CID 12005799

IUPAC3-chloro-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride
SMILESCN(C)CCCN(C(=O)c1sc2ccccc2c1Cl)c1nc2c(F)cccc2s1.Cl
InChIInChI=1S/C21H19ClFN3OS2.ClH/c1-25(2)11-6-12-26(21-24-18-14(23)8-5-10-16(18)29-21)20(27)19-17(22)13-7-3-4-9-15(13)28-19;/h3-5,7-10H,6,11-12H2,1-2H3;1H
InChIKeyVFNKPVFGJTVKRR-UHFFFAOYSA-N
MW484.45 g/mol
LogP6.32
Rot. Bonds6

About 3-chloro-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride

3-chloro-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride (PubChem CID 12005799) has the molecular formula C21H20Cl2FN3OS2 and a molecular weight of 484.45 g/mol. Its IUPAC name is 3-chloro-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-chloro-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride
PubChem CID12005799
Molecular FormulaC21H20Cl2FN3OS2
Molecular Weight484.45 g/mol
Exact Mass483.04
IUPAC Name3-chloro-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride
SMILESCN(C)CCCN(C(=O)c1sc2ccccc2c1Cl)c1nc2c(F)cccc2s1.Cl
InChIInChI=1S/C21H19ClFN3OS2.ClH/c1-25(2)11-6-12-26(21-24-18-14(23)8-5-10-16(18)29-21)20(27)19-17(22)13-7-3-4-9-15(13)28-19;/h3-5,7-10H,6,11-12H2,1-2H3;1H
InChIKeyVFNKPVFGJTVKRR-UHFFFAOYSA-N
XLogP6.32
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.45
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride?
The IUPAC name of 3-chloro-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride (CID 12005799) is 3-chloro-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride.
What is the SMILES notation for 3-chloro-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride?
The canonical SMILES for 3-chloro-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride is CN(C)CCCN(C(=O)c1sc2ccccc2c1Cl)c1nc2c(F)cccc2s1.Cl.
What is the InChIKey of 3-chloro-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride?
The InChIKey is VFNKPVFGJTVKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3OS2.ClH/c1-25(2)11-6-12-26(21-24-18-14(23)8-5-10-16(18)29-21)20(27)19-17(22)13-7-3-4-9-15(13)28-19;/h3-5,7-10H,6,11-12H2,1-2H3;1H.
What are the key properties of 3-chloro-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride?
3-chloro-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride has a molecular weight of 484.45 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 12005799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).