N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide

C18H22ClN5OS — CID 43961905

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
SMILESCc1cc(C)n(CC(=O)N(CCN(C)C)c2nc3ccc(Cl)cc3s2)n1
InChIInChI=1S/C18H22ClN5OS/c1-12-9-13(2)24(21-12)11-17(25)23(8-7-22(3)4)18-20-15-6-5-14(19)10-16(15)26-18/h5-6,9-10H,7-8,11H2,1-4H3
InChIKeyKLJQEEGRQUYHCW-UHFFFAOYSA-N
MW391.93 g/mol
LogP3.36
Rot. Bonds6

About N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide

N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide (PubChem CID 43961905) has the molecular formula C18H22ClN5OS and a molecular weight of 391.93 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
PubChem CID43961905
Molecular FormulaC18H22ClN5OS
Molecular Weight391.93 g/mol
Exact Mass391.12
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
SMILESCc1cc(C)n(CC(=O)N(CCN(C)C)c2nc3ccc(Cl)cc3s2)n1
InChIInChI=1S/C18H22ClN5OS/c1-12-9-13(2)24(21-12)11-17(25)23(8-7-22(3)4)18-20-15-6-5-14(19)10-16(15)26-18/h5-6,9-10H,7-8,11H2,1-4H3
InChIKeyKLJQEEGRQUYHCW-UHFFFAOYSA-N
XLogP3.36
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.93
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide;hydrochloride
CID 16808298
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylacetamide;hydrochloride
CID 16808305
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 43965287
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 7208720
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-thiophen-2-ylacetamide;hydrochloride
CID 44919587
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylbenzamide
CID 7507632
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide
CID 7512171
N-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]propanamide
CID 41045219
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 43965178
1-(6-chloro-1,3-benzothiazol-2-yl)-1-ethylurea
CID 70121045
N-(6-bromo-1,3-benzothiazol-2-yl)-2-(3,5-dimethylpyrazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 43967713
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,5-dimethylfuran-3-carboxamide
CID 43961894

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide (CID 43961905) is N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide is Cc1cc(C)n(CC(=O)N(CCN(C)C)c2nc3ccc(Cl)cc3s2)n1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide?
The InChIKey is KLJQEEGRQUYHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5OS/c1-12-9-13(2)24(21-12)11-17(25)23(8-7-22(3)4)18-20-15-6-5-14(19)10-16(15)26-18/h5-6,9-10H,7-8,11H2,1-4H3.
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide has a molecular weight of 391.93 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide is sourced from PubChem (CID 43961905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).