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

C22H23Cl2N3OS2 — CID 12006161

IUPAC3-chloro-N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride
SMILESCc1cccc2sc(N(CCCN(C)C)C(=O)c3sc4ccccc4c3Cl)nc12.Cl
InChIInChI=1S/C22H22ClN3OS2.ClH/c1-14-8-6-11-17-19(14)24-22(29-17)26(13-7-12-25(2)3)21(27)20-18(23)15-9-4-5-10-16(15)28-20;/h4-6,8-11H,7,12-13H2,1-3H3;1H
InChIKeyOJDYHDBBILMMGR-UHFFFAOYSA-N
MW480.49 g/mol
LogP6.49
Rot. Bonds6

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

3-chloro-N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride (PubChem CID 12006161) has the molecular formula C22H23Cl2N3OS2 and a molecular weight of 480.49 g/mol. Its IUPAC name is 3-chloro-N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-chloro-N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride
PubChem CID12006161
Molecular FormulaC22H23Cl2N3OS2
Molecular Weight480.49 g/mol
Exact Mass479.07
IUPAC Name3-chloro-N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride
SMILESCc1cccc2sc(N(CCCN(C)C)C(=O)c3sc4ccccc4c3Cl)nc12.Cl
InChIInChI=1S/C22H22ClN3OS2.ClH/c1-14-8-6-11-17-19(14)24-22(29-17)26(13-7-12-25(2)3)21(27)20-18(23)15-9-4-5-10-16(15)28-20;/h4-6,8-11H,7,12-13H2,1-3H3;1H
InChIKeyOJDYHDBBILMMGR-UHFFFAOYSA-N
XLogP6.49
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.49
LogP ≤ 56.49
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-methyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride?
The IUPAC name of 3-chloro-N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride (CID 12006161) is 3-chloro-N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride.
What is the SMILES notation for 3-chloro-N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride?
The canonical SMILES for 3-chloro-N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride is Cc1cccc2sc(N(CCCN(C)C)C(=O)c3sc4ccccc4c3Cl)nc12.Cl.
What is the InChIKey of 3-chloro-N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride?
The InChIKey is OJDYHDBBILMMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3OS2.ClH/c1-14-8-6-11-17-19(14)24-22(29-17)26(13-7-12-25(2)3)21(27)20-18(23)15-9-4-5-10-16(15)28-20;/h4-6,8-11H,7,12-13H2,1-3H3;1H.
What are the key properties of 3-chloro-N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride?
3-chloro-N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride has a molecular weight of 480.49 g/mol, XLogP of 6.49, 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-methyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 12006161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).