N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-pentoxybenzamide

C25H33N3O4S — CID 41344697

IUPACN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-pentoxybenzamide
SMILESCCCCCOc1cccc(C(=O)N(CCN(C)C)c2nc3c(OC)ccc(OC)c3s2)c1
InChIInChI=1S/C25H33N3O4S/c1-6-7-8-16-32-19-11-9-10-18(17-19)24(29)28(15-14-27(2)3)25-26-22-20(30-4)12-13-21(31-5)23(22)33-25/h9-13,17H,6-8,14-16H2,1-5H3
InChIKeyLTJIIUXEZFPQLO-UHFFFAOYSA-N
MW471.62 g/mol
LogP5.09
Rot. Bonds12

About N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-pentoxybenzamide

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-pentoxybenzamide (PubChem CID 41344697) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-pentoxybenzamide.

Molecular Properties

Compound NameN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-pentoxybenzamide
PubChem CID41344697
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC NameN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-pentoxybenzamide
SMILESCCCCCOc1cccc(C(=O)N(CCN(C)C)c2nc3c(OC)ccc(OC)c3s2)c1
InChIInChI=1S/C25H33N3O4S/c1-6-7-8-16-32-19-11-9-10-18(17-19)24(29)28(15-14-27(2)3)25-26-22-20(30-4)12-13-21(31-5)23(22)33-25/h9-13,17H,6-8,14-16H2,1-5H3
InChIKeyLTJIIUXEZFPQLO-UHFFFAOYSA-N
XLogP5.09
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.62
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-butoxy-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 43995045
3-butoxy-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 43960307
N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-pentoxybenzamide;hydrochloride
CID 44922981
N-[2-(dimethylamino)ethyl]-3-methoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7510985
3-bromo-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 44924789
3-butoxy-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41056401
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-pentoxybenzamide
CID 29138548
3-butoxy-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
CID 44894524
4-butoxy-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
CID 41076018
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-pentoxybenzamide;hydrochloride
CID 44929511
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-pentoxybenzamide
CID 43999589
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-pentoxybenzamide
CID 43963555

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-pentoxybenzamide?
The IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-pentoxybenzamide (CID 41344697) is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-pentoxybenzamide.
What is the SMILES notation for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-pentoxybenzamide?
The canonical SMILES for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-pentoxybenzamide is CCCCCOc1cccc(C(=O)N(CCN(C)C)c2nc3c(OC)ccc(OC)c3s2)c1.
What is the InChIKey of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-pentoxybenzamide?
The InChIKey is LTJIIUXEZFPQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-6-7-8-16-32-19-11-9-10-18(17-19)24(29)28(15-14-27(2)3)25-26-22-20(30-4)12-13-21(31-5)23(22)33-25/h9-13,17H,6-8,14-16H2,1-5H3.
What are the key properties of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-pentoxybenzamide?
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-pentoxybenzamide has a molecular weight of 471.62 g/mol, XLogP of 5.09, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-pentoxybenzamide is sourced from PubChem (CID 41344697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).