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

C23H28ClN3O2S — CID 43963629

IUPAC3-butoxy-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
SMILESCCCCOc1cccc(C(=O)N(CCCN(C)C)c2nc3ccc(Cl)cc3s2)c1
InChIInChI=1S/C23H28ClN3O2S/c1-4-5-14-29-19-9-6-8-17(15-19)22(28)27(13-7-12-26(2)3)23-25-20-11-10-18(24)16-21(20)30-23/h6,8-11,15-16H,4-5,7,12-14H2,1-3H3
InChIKeyVWFLYRRDUOJEEH-UHFFFAOYSA-N
MW446.02 g/mol
LogP5.73
Rot. Bonds10

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

3-butoxy-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide (PubChem CID 43963629) has the molecular formula C23H28ClN3O2S and a molecular weight of 446.02 g/mol. Its IUPAC name is 3-butoxy-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide.

Molecular Properties

Compound Name3-butoxy-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
PubChem CID43963629
Molecular FormulaC23H28ClN3O2S
Molecular Weight446.02 g/mol
Exact Mass445.16
IUPAC Name3-butoxy-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
SMILESCCCCOc1cccc(C(=O)N(CCCN(C)C)c2nc3ccc(Cl)cc3s2)c1
InChIInChI=1S/C23H28ClN3O2S/c1-4-5-14-29-19-9-6-8-17(15-19)22(28)27(13-7-12-26(2)3)23-25-20-11-10-18(24)16-21(20)30-23/h6,8-11,15-16H,4-5,7,12-14H2,1-3H3
InChIKeyVWFLYRRDUOJEEH-UHFFFAOYSA-N
XLogP5.73
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.02
LogP ≤ 55.73
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

3-butoxy-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide
CID 43959443
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-pentoxybenzamide
CID 43963555
N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-pentoxybenzamide
CID 43963591
3-butoxy-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
CID 44894524
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-pentoxybenzamide;hydrochloride
CID 44929511
3-butoxy-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 43958687
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methoxybenzamide
CID 7512181
N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-pentoxybenzamide;hydrochloride
CID 44922981
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]naphthalene-2-carboxamide
CID 43963640
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]naphthalene-2-carboxamide;hydrochloride
CID 44929934
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-ethylsulfanylbenzamide;hydrochloride
CID 44931927
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 43963556

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide?
The IUPAC name of 3-butoxy-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide (CID 43963629) is 3-butoxy-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide.
What is the SMILES notation for 3-butoxy-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide?
The canonical SMILES for 3-butoxy-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide is CCCCOc1cccc(C(=O)N(CCCN(C)C)c2nc3ccc(Cl)cc3s2)c1.
What is the InChIKey of 3-butoxy-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide?
The InChIKey is VWFLYRRDUOJEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O2S/c1-4-5-14-29-19-9-6-8-17(15-19)22(28)27(13-7-12-26(2)3)23-25-20-11-10-18(24)16-21(20)30-23/h6,8-11,15-16H,4-5,7,12-14H2,1-3H3.
What are the key properties of 3-butoxy-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide?
3-butoxy-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide has a molecular weight of 446.02 g/mol, XLogP of 5.73, 10 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-[3-(dimethylamino)propyl]benzamide is sourced from PubChem (CID 43963629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).