N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-pentoxybenzamide

C25H32ClN3O2S — CID 43959445

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)N(CCN(CC)CC)c2nc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C25H32ClN3O2S/c1-4-7-8-17-31-21-12-9-19(10-13-21)24(30)29(16-15-28(5-2)6-3)25-27-22-14-11-20(26)18-23(22)32-25/h9-14,18H,4-8,15-17H2,1-3H3
InChIKeyMGKZLRKZXARWKR-UHFFFAOYSA-N
MW474.07 g/mol
LogP6.51
Rot. Bonds12

About N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-pentoxybenzamide

N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-pentoxybenzamide (PubChem CID 43959445) has the molecular formula C25H32ClN3O2S and a molecular weight of 474.07 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-pentoxybenzamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-pentoxybenzamide
PubChem CID43959445
Molecular FormulaC25H32ClN3O2S
Molecular Weight474.07 g/mol
Exact Mass473.19
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)N(CCN(CC)CC)c2nc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C25H32ClN3O2S/c1-4-7-8-17-31-21-12-9-19(10-13-21)24(30)29(16-15-28(5-2)6-3)25-27-22-14-11-20(26)18-23(22)32-25/h9-14,18H,4-8,15-17H2,1-3H3
InChIKeyMGKZLRKZXARWKR-UHFFFAOYSA-N
XLogP6.51
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.07
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-butoxy-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide
CID 43959419
3-butoxy-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide
CID 43959443
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methoxybenzamide
CID 7511395
4-butoxy-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925212
N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 43960070
4-chloro-N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7511225
4-butoxy-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide
CID 41346031
N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-pentoxybenzamide
CID 43959334
4-butoxy-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29138055
N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 16896513
3-butoxy-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 43963629
N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 43959806

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-pentoxybenzamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-pentoxybenzamide (CID 43959445) is N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-pentoxybenzamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-pentoxybenzamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-pentoxybenzamide is CCCCCOc1ccc(C(=O)N(CCN(CC)CC)c2nc3ccc(Cl)cc3s2)cc1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-pentoxybenzamide?
The InChIKey is MGKZLRKZXARWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O2S/c1-4-7-8-17-31-21-12-9-19(10-13-21)24(30)29(16-15-28(5-2)6-3)25-27-22-14-11-20(26)18-23(22)32-25/h9-14,18H,4-8,15-17H2,1-3H3.
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-pentoxybenzamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-pentoxybenzamide has a molecular weight of 474.07 g/mol, XLogP of 6.51, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-pentoxybenzamide is sourced from PubChem (CID 43959445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).