2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide;hydrochloride

C17H18Cl3N3OS2 — CID 12006190

IUPAC2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide;hydrochloride
SMILESCc1cccc2sc(N(CCN(C)C)C(=O)c3cc(Cl)sc3Cl)nc12.Cl
InChIInChI=1S/C17H17Cl2N3OS2.ClH/c1-10-5-4-6-12-14(10)20-17(24-12)22(8-7-21(2)3)16(23)11-9-13(18)25-15(11)19;/h4-6,9H,7-8H2,1-3H3;1H
InChIKeyYEYQDVZNRNYWPX-UHFFFAOYSA-N
MW450.84 g/mol
LogP5.60
Rot. Bonds5

About 2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide;hydrochloride

2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide;hydrochloride (PubChem CID 12006190) has the molecular formula C17H18Cl3N3OS2 and a molecular weight of 450.84 g/mol. Its IUPAC name is 2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide;hydrochloride
PubChem CID12006190
Molecular FormulaC17H18Cl3N3OS2
Molecular Weight450.84 g/mol
Exact Mass449.00
IUPAC Name2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide;hydrochloride
SMILESCc1cccc2sc(N(CCN(C)C)C(=O)c3cc(Cl)sc3Cl)nc12.Cl
InChIInChI=1S/C17H17Cl2N3OS2.ClH/c1-10-5-4-6-12-14(10)20-17(24-12)22(8-7-21(2)3)16(23)11-9-13(18)25-15(11)19;/h4-6,9H,7-8H2,1-3H3;1H
InChIKeyYEYQDVZNRNYWPX-UHFFFAOYSA-N
XLogP5.60
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.84
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide;hydrochloride?
The IUPAC name of 2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide;hydrochloride (CID 12006190) is 2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide;hydrochloride.
What is the SMILES notation for 2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide;hydrochloride?
The canonical SMILES for 2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide;hydrochloride is Cc1cccc2sc(N(CCN(C)C)C(=O)c3cc(Cl)sc3Cl)nc12.Cl.
What is the InChIKey of 2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide;hydrochloride?
The InChIKey is YEYQDVZNRNYWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N3OS2.ClH/c1-10-5-4-6-12-14(10)20-17(24-12)22(8-7-21(2)3)16(23)11-9-13(18)25-15(11)19;/h4-6,9H,7-8H2,1-3H3;1H.
What are the key properties of 2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide;hydrochloride?
2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide;hydrochloride has a molecular weight of 450.84 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide;hydrochloride is sourced from PubChem (CID 12006190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).