5-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide

C17H17BrClN3OS2 — CID 25318982

IUPAC5-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide
SMILESCc1cc(Cl)cc2sc(N(CCN(C)C)C(=O)c3ccc(Br)s3)nc12
InChIInChI=1S/C17H17BrClN3OS2/c1-10-8-11(19)9-13-15(10)20-17(25-13)22(7-6-21(2)3)16(23)12-4-5-14(18)24-12/h4-5,8-9H,6-7H2,1-3H3
InChIKeyMKNYLLRUVGQINT-UHFFFAOYSA-N
MW458.83 g/mol
LogP5.29
Rot. Bonds5

About 5-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide

5-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide (PubChem CID 25318982) has the molecular formula C17H17BrClN3OS2 and a molecular weight of 458.83 g/mol. Its IUPAC name is 5-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide
PubChem CID25318982
Molecular FormulaC17H17BrClN3OS2
Molecular Weight458.83 g/mol
Exact Mass456.97
IUPAC Name5-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide
SMILESCc1cc(Cl)cc2sc(N(CCN(C)C)C(=O)c3ccc(Br)s3)nc12
InChIInChI=1S/C17H17BrClN3OS2/c1-10-8-11(19)9-13-15(10)20-17(25-13)22(7-6-21(2)3)16(23)12-4-5-14(18)24-12/h4-5,8-9H,6-7H2,1-3H3
InChIKeyMKNYLLRUVGQINT-UHFFFAOYSA-N
XLogP5.29
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.83
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 41348305
5-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
CID 16808333
5-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-2-carboxamide;hydrochloride
CID 44932586
4-chloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 44928985
5-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
CID 44926873
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide;hydrochloride
CID 44929116
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfanylbenzamide
CID 25319115
methyl 4-[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-[2-(dimethylamino)ethyl]carbamoyl]benzoate;hydrochloride
CID 44929036
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-dimethoxybenzamide
CID 25318952
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]acetamide
CID 43963395
5-bromo-N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 16808379
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 43963354

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide (CID 25318982) is 5-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide is Cc1cc(Cl)cc2sc(N(CCN(C)C)C(=O)c3ccc(Br)s3)nc12.
What is the InChIKey of 5-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide?
The InChIKey is MKNYLLRUVGQINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClN3OS2/c1-10-8-11(19)9-13-15(10)20-17(25-13)22(7-6-21(2)3)16(23)12-4-5-14(18)24-12/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of 5-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide?
5-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide has a molecular weight of 458.83 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 25318982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).