2-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide

C23H28ClN3OS2 — CID 43962728

IUPAC2-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide
SMILESCCN(CC)CCN(C(=O)CSc1ccc(Cl)cc1)c1nc2c(C)ccc(C)c2s1
InChIInChI=1S/C23H28ClN3OS2/c1-5-26(6-2)13-14-27(20(28)15-29-19-11-9-18(24)10-12-19)23-25-21-16(3)7-8-17(4)22(21)30-23/h7-12H,5-6,13-15H2,1-4H3
InChIKeyAGHLUZLBSIXPEV-UHFFFAOYSA-N
MW462.08 g/mol
LogP6.03
Rot. Bonds9

About 2-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide

2-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 43962728) has the molecular formula C23H28ClN3OS2 and a molecular weight of 462.08 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide
PubChem CID43962728
Molecular FormulaC23H28ClN3OS2
Molecular Weight462.08 g/mol
Exact Mass461.14
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide
SMILESCCN(CC)CCN(C(=O)CSc1ccc(Cl)cc1)c1nc2c(C)ccc(C)c2s1
InChIInChI=1S/C23H28ClN3OS2/c1-5-26(6-2)13-14-27(20(28)15-29-19-11-9-18(24)10-12-19)23-25-21-16(3)7-8-17(4)22(21)30-23/h7-12H,5-6,13-15H2,1-4H3
InChIKeyAGHLUZLBSIXPEV-UHFFFAOYSA-N
XLogP6.03
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.08
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide with MolForge

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Related Compounds

2-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)acetamide
CID 41026539
3-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 44927800
2-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44927690
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide
CID 25322034
2-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)acetamide
CID 43962689
N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide;hydrochloride
CID 44927762
N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfanylbenzamide;hydrochloride
CID 44928466
4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 44937865
2-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 41026234
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-phenylsulfanylacetamide
CID 41076474
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(2,4,6-trimethylphenyl)acetamide
CID 43962680
N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide
CID 41026388

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide (CID 43962728) is 2-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide is CCN(CC)CCN(C(=O)CSc1ccc(Cl)cc1)c1nc2c(C)ccc(C)c2s1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is AGHLUZLBSIXPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3OS2/c1-5-26(6-2)13-14-27(20(28)15-29-19-11-9-18(24)10-12-19)23-25-21-16(3)7-8-17(4)22(21)30-23/h7-12H,5-6,13-15H2,1-4H3.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide?
2-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 462.08 g/mol, XLogP of 6.03, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 43962728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).