N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-pentoxybenzamide;hydrochloride

C24H32ClN3O2S — CID 44929511

IUPACN-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-pentoxybenzamide;hydrochloride
SMILESCCCCCOc1cccc(C(=O)N(CCCN(C)C)c2nc3ccccc3s2)c1.Cl
InChIInChI=1S/C24H31N3O2S.ClH/c1-4-5-8-17-29-20-12-9-11-19(18-20)23(28)27(16-10-15-26(2)3)24-25-21-13-6-7-14-22(21)30-24;/h6-7,9,11-14,18H,4-5,8,10,15-17H2,1-3H3;1H
InChIKeyAOVSGBCKCZNDTR-UHFFFAOYSA-N
MW462.06 g/mol
LogP5.89
Rot. Bonds11

About N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-pentoxybenzamide;hydrochloride

N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-pentoxybenzamide;hydrochloride (PubChem CID 44929511) has the molecular formula C24H32ClN3O2S and a molecular weight of 462.06 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-pentoxybenzamide;hydrochloride.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-pentoxybenzamide;hydrochloride
PubChem CID44929511
Molecular FormulaC24H32ClN3O2S
Molecular Weight462.06 g/mol
Exact Mass461.19
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-pentoxybenzamide;hydrochloride
SMILESCCCCCOc1cccc(C(=O)N(CCCN(C)C)c2nc3ccccc3s2)c1.Cl
InChIInChI=1S/C24H31N3O2S.ClH/c1-4-5-8-17-29-20-12-9-11-19(18-20)23(28)27(16-10-15-26(2)3)24-25-21-13-6-7-14-22(21)30-24;/h6-7,9,11-14,18H,4-5,8,10,15-17H2,1-3H3;1H
InChIKeyAOVSGBCKCZNDTR-UHFFFAOYSA-N
XLogP5.89
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.06
LogP ≤ 55.89
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

N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-pentoxybenzamide
CID 43963555
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pentoxybenzamide;hydrochloride
CID 44929513
N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-pentoxybenzamide
CID 43963591
3-butoxy-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 43963629
N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-pentoxybenzamide;hydrochloride
CID 44922981
3-butoxy-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
CID 44894524
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-pentoxybenzamide;hydrochloride
CID 44929762
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 43963556
3-butoxy-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 43958687
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-pentoxybenzamide
CID 41344130
3-butoxy-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride
CID 44924072
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-pentoxybenzamide
CID 41344697

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-pentoxybenzamide;hydrochloride?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-pentoxybenzamide;hydrochloride (CID 44929511) is N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-pentoxybenzamide;hydrochloride.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-pentoxybenzamide;hydrochloride?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-pentoxybenzamide;hydrochloride is CCCCCOc1cccc(C(=O)N(CCCN(C)C)c2nc3ccccc3s2)c1.Cl.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-pentoxybenzamide;hydrochloride?
The InChIKey is AOVSGBCKCZNDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2S.ClH/c1-4-5-8-17-29-20-12-9-11-19(18-20)23(28)27(16-10-15-26(2)3)24-25-21-13-6-7-14-22(21)30-24;/h6-7,9,11-14,18H,4-5,8,10,15-17H2,1-3H3;1H.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-pentoxybenzamide;hydrochloride?
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-pentoxybenzamide;hydrochloride has a molecular weight of 462.06 g/mol, XLogP of 5.89, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-pentoxybenzamide;hydrochloride is sourced from PubChem (CID 44929511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).