N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(1,2,4-triazol-1-yl)acetamide

C16H19BrN6OS — CID 43965021

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(1,2,4-triazol-1-yl)acetamide
SMILESCN(C)CCCN(C(=O)Cn1cncn1)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C16H19BrN6OS/c1-21(2)6-3-7-23(15(24)9-22-11-18-10-19-22)16-20-13-5-4-12(17)8-14(13)25-16/h4-5,8,10-11H,3,6-7,9H2,1-2H3
InChIKeySYNHWHMHLFTJHI-UHFFFAOYSA-N
MW423.34 g/mol
LogP2.64
Rot. Bonds7

About N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(1,2,4-triazol-1-yl)acetamide

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(1,2,4-triazol-1-yl)acetamide (PubChem CID 43965021) has the molecular formula C16H19BrN6OS and a molecular weight of 423.34 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(1,2,4-triazol-1-yl)acetamide
PubChem CID43965021
Molecular FormulaC16H19BrN6OS
Molecular Weight423.34 g/mol
Exact Mass422.05
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(1,2,4-triazol-1-yl)acetamide
SMILESCN(C)CCCN(C(=O)Cn1cncn1)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C16H19BrN6OS/c1-21(2)6-3-7-23(15(24)9-22-11-18-10-19-22)16-20-13-5-4-12(17)8-14(13)25-16/h4-5,8,10-11H,3,6-7,9H2,1-2H3
InChIKeySYNHWHMHLFTJHI-UHFFFAOYSA-N
XLogP2.64
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.34
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide
CID 7512201
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetamide
CID 43965016
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 41343489
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-thiophen-2-ylacetamide;hydrochloride
CID 44919595
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(3,4-dimethylphenyl)acetamide;hydrochloride
CID 44931602
4-acetyl-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
CID 16808696
N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[3-(dimethylamino)propyl]acetamide;hydrochloride
CID 44929993
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide
CID 18563988
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 43964545
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-fluorobenzamide
CID 16799074
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-dimethylbenzamide
CID 41347274
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methoxybenzamide
CID 18563990

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(1,2,4-triazol-1-yl)acetamide (CID 43965021) is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(1,2,4-triazol-1-yl)acetamide is CN(C)CCCN(C(=O)Cn1cncn1)c1nc2ccc(Br)cc2s1.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(1,2,4-triazol-1-yl)acetamide?
The InChIKey is SYNHWHMHLFTJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN6OS/c1-21(2)6-3-7-23(15(24)9-22-11-18-10-19-22)16-20-13-5-4-12(17)8-14(13)25-16/h4-5,8,10-11H,3,6-7,9H2,1-2H3.
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(1,2,4-triazol-1-yl)acetamide?
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(1,2,4-triazol-1-yl)acetamide has a molecular weight of 423.34 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 43965021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).