5-chloro-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride

C19H23Cl2N3O2S2 — CID 44931273

IUPAC5-chloro-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
SMILESCOc1ccc(C)c2sc(N(CCCN(C)C)C(=O)c3ccc(Cl)s3)nc12.Cl
InChIInChI=1S/C19H22ClN3O2S2.ClH/c1-12-6-7-13(25-4)16-17(12)27-19(21-16)23(11-5-10-22(2)3)18(24)14-8-9-15(20)26-14;/h6-9H,5,10-11H2,1-4H3;1H
InChIKeyUIYHWLQOIQIHKE-UHFFFAOYSA-N
MW460.45 g/mol
LogP5.35
Rot. Bonds7

About 5-chloro-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride

5-chloro-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride (PubChem CID 44931273) has the molecular formula C19H23Cl2N3O2S2 and a molecular weight of 460.45 g/mol. Its IUPAC name is 5-chloro-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name5-chloro-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
PubChem CID44931273
Molecular FormulaC19H23Cl2N3O2S2
Molecular Weight460.45 g/mol
Exact Mass459.06
IUPAC Name5-chloro-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
SMILESCOc1ccc(C)c2sc(N(CCCN(C)C)C(=O)c3ccc(Cl)s3)nc12.Cl
InChIInChI=1S/C19H22ClN3O2S2.ClH/c1-12-6-7-13(25-4)16-17(12)27-19(21-16)23(11-5-10-22(2)3)18(24)14-8-9-15(20)26-14;/h6-9H,5,10-11H2,1-4H3;1H
InChIKeyUIYHWLQOIQIHKE-UHFFFAOYSA-N
XLogP5.35
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.45
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
CID 16808486
5-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]thiophene-2-carboxamide
CID 41348574
5-chloro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide
CID 18583436
2-(5-chlorothiophen-2-yl)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide
CID 41341184
2-chloro-N-[3-(dimethylamino)propyl]-4-fluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 43965197
5-chloro-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
CID 18563786
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4-dimethylbenzamide
CID 41076624
2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41344580
N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide
CID 7510997
N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
CID 43964321
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,5-dimethylbenzamide
CID 43964682
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methoxybenzamide
CID 41348542

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride?
The IUPAC name of 5-chloro-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride (CID 44931273) is 5-chloro-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride.
What is the SMILES notation for 5-chloro-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride?
The canonical SMILES for 5-chloro-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride is COc1ccc(C)c2sc(N(CCCN(C)C)C(=O)c3ccc(Cl)s3)nc12.Cl.
What is the InChIKey of 5-chloro-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride?
The InChIKey is UIYHWLQOIQIHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O2S2.ClH/c1-12-6-7-13(25-4)16-17(12)27-19(21-16)23(11-5-10-22(2)3)18(24)14-8-9-15(20)26-14;/h6-9H,5,10-11H2,1-4H3;1H.
What are the key properties of 5-chloro-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride?
5-chloro-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride has a molecular weight of 460.45 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 44931273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).