N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide

C21H28ClN5O2S — CID 43962639

IUPACN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
SMILESCCN(CC)CCN(C(=O)Cn1nc(C)cc1C)c1nc2c(OC)ccc(Cl)c2s1
InChIInChI=1S/C21H28ClN5O2S/c1-6-25(7-2)10-11-26(18(28)13-27-15(4)12-14(3)24-27)21-23-19-17(29-5)9-8-16(22)20(19)30-21/h8-9,12H,6-7,10-11,13H2,1-5H3
InChIKeyFIXHNVMCXYHCOZ-UHFFFAOYSA-N
MW450.01 g/mol
LogP4.15
Rot. Bonds9

About N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide (PubChem CID 43962639) has the molecular formula C21H28ClN5O2S and a molecular weight of 450.01 g/mol. Its IUPAC name is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
PubChem CID43962639
Molecular FormulaC21H28ClN5O2S
Molecular Weight450.01 g/mol
Exact Mass449.17
IUPAC NameN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
SMILESCCN(CC)CCN(C(=O)Cn1nc(C)cc1C)c1nc2c(OC)ccc(Cl)c2s1
InChIInChI=1S/C21H28ClN5O2S/c1-6-25(7-2)10-11-26(18(28)13-27-15(4)12-14(3)24-27)21-23-19-17(29-5)9-8-16(22)20(19)30-21/h8-9,12H,6-7,10-11,13H2,1-5H3
InChIKeyFIXHNVMCXYHCOZ-UHFFFAOYSA-N
XLogP4.15
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.01
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 43965178
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(5-chlorothiophen-2-yl)-N-[2-(diethylamino)ethyl]acetamide;hydrochloride
CID 44919550
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-phenylsulfanylacetamide
CID 41076474
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-phenylsulfanylacetamide;hydrochloride
CID 44938813
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(2-methylphenoxy)acetamide
CID 43961423
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-methylbenzamide
CID 41076274
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-phenoxypropanamide
CID 41076366
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-methoxybenzamide
CID 41076398
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 43962637
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 43960777
2-(5-chlorothiophen-2-yl)-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)acetamide
CID 41341180
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]propanamide
CID 43995004

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide?
The IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide (CID 43962639) is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide.
What is the SMILES notation for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide?
The canonical SMILES for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide is CCN(CC)CCN(C(=O)Cn1nc(C)cc1C)c1nc2c(OC)ccc(Cl)c2s1.
What is the InChIKey of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide?
The InChIKey is FIXHNVMCXYHCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O2S/c1-6-25(7-2)10-11-26(18(28)13-27-15(4)12-14(3)24-27)21-23-19-17(29-5)9-8-16(22)20(19)30-21/h8-9,12H,6-7,10-11,13H2,1-5H3.
What are the key properties of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide?
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide has a molecular weight of 450.01 g/mol, XLogP of 4.15, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide is sourced from PubChem (CID 43962639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).