N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-phenylsulfanylacetamide;hydrochloride

C22H27Cl2N3O2S2 — CID 44938813

IUPACN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-phenylsulfanylacetamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)CSc1ccccc1)c1nc2c(OC)ccc(Cl)c2s1.Cl
InChIInChI=1S/C22H26ClN3O2S2.ClH/c1-4-25(5-2)13-14-26(19(27)15-29-16-9-7-6-8-10-16)22-24-20-18(28-3)12-11-17(23)21(20)30-22;/h6-12H,4-5,13-15H2,1-3H3;1H
InChIKeyPOYIMACNAUTGDI-UHFFFAOYSA-N
MW500.52 g/mol
LogP5.85
Rot. Bonds10

About N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-phenylsulfanylacetamide;hydrochloride

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-phenylsulfanylacetamide;hydrochloride (PubChem CID 44938813) has the molecular formula C22H27Cl2N3O2S2 and a molecular weight of 500.52 g/mol. Its IUPAC name is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-phenylsulfanylacetamide;hydrochloride.

Molecular Properties

Compound NameN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-phenylsulfanylacetamide;hydrochloride
PubChem CID44938813
Molecular FormulaC22H27Cl2N3O2S2
Molecular Weight500.52 g/mol
Exact Mass499.09
IUPAC NameN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-phenylsulfanylacetamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)CSc1ccccc1)c1nc2c(OC)ccc(Cl)c2s1.Cl
InChIInChI=1S/C22H26ClN3O2S2.ClH/c1-4-25(5-2)13-14-26(19(27)15-29-16-9-7-6-8-10-16)22-24-20-18(28-3)12-11-17(23)21(20)30-22;/h6-12H,4-5,13-15H2,1-3H3;1H
InChIKeyPOYIMACNAUTGDI-UHFFFAOYSA-N
XLogP5.85
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.52
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-phenylsulfanylacetamide
CID 41076474
2-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)acetamide
CID 41026539
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-phenoxypropanamide
CID 41076366
N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide
CID 41085454
2-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44927690
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]-2-(2-methylphenoxy)acetamide
CID 43961423
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]quinoxaline-2-carboxamide
CID 43962649
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 43960777
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 43962639
3-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 44927800

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-phenylsulfanylacetamide;hydrochloride?
The IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-phenylsulfanylacetamide;hydrochloride (CID 44938813) is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-phenylsulfanylacetamide;hydrochloride.
What is the SMILES notation for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-phenylsulfanylacetamide;hydrochloride?
The canonical SMILES for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-phenylsulfanylacetamide;hydrochloride is CCN(CC)CCN(C(=O)CSc1ccccc1)c1nc2c(OC)ccc(Cl)c2s1.Cl.
What is the InChIKey of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-phenylsulfanylacetamide;hydrochloride?
The InChIKey is POYIMACNAUTGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2S2.ClH/c1-4-25(5-2)13-14-26(19(27)15-29-16-9-7-6-8-10-16)22-24-20-18(28-3)12-11-17(23)21(20)30-22;/h6-12H,4-5,13-15H2,1-3H3;1H.
What are the key properties of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-phenylsulfanylacetamide;hydrochloride?
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-phenylsulfanylacetamide;hydrochloride has a molecular weight of 500.52 g/mol, XLogP of 5.85, 10 rotatable bonds, 0 hydrogen bond donors, and 6 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-phenylsulfanylacetamide;hydrochloride is sourced from PubChem (CID 44938813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).