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

C24H30ClN3O2S — CID 43959443

IUPAC3-butoxy-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide
SMILESCCCCOc1cccc(C(=O)N(CCN(CC)CC)c2nc3ccc(Cl)cc3s2)c1
InChIInChI=1S/C24H30ClN3O2S/c1-4-7-15-30-20-10-8-9-18(16-20)23(29)28(14-13-27(5-2)6-3)24-26-21-12-11-19(25)17-22(21)31-24/h8-12,16-17H,4-7,13-15H2,1-3H3
InChIKeyKCLVCKZEJIMWBK-UHFFFAOYSA-N
MW460.04 g/mol
LogP6.12
Rot. Bonds11

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

3-butoxy-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide (PubChem CID 43959443) has the molecular formula C24H30ClN3O2S and a molecular weight of 460.04 g/mol. Its IUPAC name is 3-butoxy-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide.

Molecular Properties

Compound Name3-butoxy-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide
PubChem CID43959443
Molecular FormulaC24H30ClN3O2S
Molecular Weight460.04 g/mol
Exact Mass459.17
IUPAC Name3-butoxy-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide
SMILESCCCCOc1cccc(C(=O)N(CCN(CC)CC)c2nc3ccc(Cl)cc3s2)c1
InChIInChI=1S/C24H30ClN3O2S/c1-4-7-15-30-20-10-8-9-18(16-20)23(29)28(14-13-27(5-2)6-3)24-26-21-12-11-19(25)17-22(21)31-24/h8-12,16-17H,4-7,13-15H2,1-3H3
InChIKeyKCLVCKZEJIMWBK-UHFFFAOYSA-N
XLogP6.12
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.04
LogP ≤ 56.12
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-[3-(dimethylamino)propyl]benzamide
CID 43963629
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-pentoxybenzamide
CID 43959445
3-butoxy-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925036
N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-pentoxybenzamide
CID 43959334
3-butoxy-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide
CID 43959863
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methoxybenzamide
CID 7511395
N-[2-(diethylamino)ethyl]-3-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7511235
4-butoxy-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925212
N-(6-chloro-1,3-benzothiazol-2-yl)-3-pentoxy-N-(pyridin-2-ylmethyl)benzamide
CID 41055964
N-(6-chloro-1,3-benzothiazol-2-yl)-3-pentoxy-N-(pyridin-3-ylmethyl)benzamide
CID 40983145
3-butoxy-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 43960187

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide?
The IUPAC name of 3-butoxy-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide (CID 43959443) is 3-butoxy-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide.
What is the SMILES notation for 3-butoxy-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide?
The canonical SMILES for 3-butoxy-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide is CCCCOc1cccc(C(=O)N(CCN(CC)CC)c2nc3ccc(Cl)cc3s2)c1.
What is the InChIKey of 3-butoxy-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide?
The InChIKey is KCLVCKZEJIMWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O2S/c1-4-7-15-30-20-10-8-9-18(16-20)23(29)28(14-13-27(5-2)6-3)24-26-21-12-11-19(25)17-22(21)31-24/h8-12,16-17H,4-7,13-15H2,1-3H3.
What are the key properties of 3-butoxy-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide?
3-butoxy-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide has a molecular weight of 460.04 g/mol, XLogP of 6.12, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide is sourced from PubChem (CID 43959443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).