5-bromo-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide

C18H20BrN3OS2 — CID 16808478

IUPAC5-bromo-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
SMILESCc1cc(C)c2sc(N(CCN(C)C)C(=O)c3ccc(Br)s3)nc2c1
InChIInChI=1S/C18H20BrN3OS2/c1-11-9-12(2)16-13(10-11)20-18(25-16)22(8-7-21(3)4)17(23)14-5-6-15(19)24-14/h5-6,9-10H,7-8H2,1-4H3
InChIKeyKFVZJWFOTBRRBR-UHFFFAOYSA-N
MW438.42 g/mol
LogP4.95
Rot. Bonds5

About 5-bromo-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide

5-bromo-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide (PubChem CID 16808478) has the molecular formula C18H20BrN3OS2 and a molecular weight of 438.42 g/mol. Its IUPAC name is 5-bromo-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
PubChem CID16808478
Molecular FormulaC18H20BrN3OS2
Molecular Weight438.42 g/mol
Exact Mass437.02
IUPAC Name5-bromo-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
SMILESCc1cc(C)c2sc(N(CCN(C)C)C(=O)c3ccc(Br)s3)nc2c1
InChIInChI=1S/C18H20BrN3OS2/c1-11-9-12(2)16-13(10-11)20-18(25-16)22(8-7-21(3)4)17(23)14-5-6-15(19)24-14/h5-6,9-10H,7-8H2,1-4H3
InChIKeyKFVZJWFOTBRRBR-UHFFFAOYSA-N
XLogP4.95
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 54.95
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
4-benzoyl-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44924592
2,4-dichloro-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 41344486
N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide
CID 8717982
N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 7510953
5-bromo-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
CID 44923452
N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide
CID 41344541
5-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide
CID 25318982
5-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
CID 16808333
N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide
CID 41348414
N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide;hydrochloride
CID 44924651
2-chloro-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide
CID 41344539

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide (CID 16808478) is 5-bromo-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide is Cc1cc(C)c2sc(N(CCN(C)C)C(=O)c3ccc(Br)s3)nc2c1.
What is the InChIKey of 5-bromo-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide?
The InChIKey is KFVZJWFOTBRRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3OS2/c1-11-9-12(2)16-13(10-11)20-18(25-16)22(8-7-21(3)4)17(23)14-5-6-15(19)24-14/h5-6,9-10H,7-8H2,1-4H3.
What are the key properties of 5-bromo-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide?
5-bromo-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide has a molecular weight of 438.42 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide is sourced from PubChem (CID 16808478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).