N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-pentoxybenzamide

C25H31N3O4S — CID 41344130

IUPACN-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-pentoxybenzamide
SMILESCCCCCOc1cccc(C(=O)N(CCN(C)C)c2nc3cc4c(cc3s2)OCCO4)c1
InChIInChI=1S/C25H31N3O4S/c1-4-5-6-12-30-19-9-7-8-18(15-19)24(29)28(11-10-27(2)3)25-26-20-16-21-22(17-23(20)33-25)32-14-13-31-21/h7-9,15-17H,4-6,10-14H2,1-3H3
InChIKeySIGKWHRYBIIIPR-UHFFFAOYSA-N
MW469.61 g/mol
LogP4.84
Rot. Bonds10

About N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-pentoxybenzamide

N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-pentoxybenzamide (PubChem CID 41344130) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-pentoxybenzamide.

Molecular Properties

Compound NameN-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-pentoxybenzamide
PubChem CID41344130
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC NameN-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-pentoxybenzamide
SMILESCCCCCOc1cccc(C(=O)N(CCN(C)C)c2nc3cc4c(cc3s2)OCCO4)c1
InChIInChI=1S/C25H31N3O4S/c1-4-5-6-12-30-19-9-7-8-18(15-19)24(29)28(11-10-27(2)3)25-26-20-16-21-22(17-23(20)33-25)32-14-13-31-21/h7-9,15-17H,4-6,10-14H2,1-3H3
InChIKeySIGKWHRYBIIIPR-UHFFFAOYSA-N
XLogP4.84
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 54.84
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-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride
CID 44924072
N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-pentoxybenzamide;hydrochloride
CID 44922981
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-pentoxybenzamide
CID 43963555
3-butoxy-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 43958687
N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-pentoxybenzamide
CID 43963591
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-pentoxybenzamide;hydrochloride
CID 44929511
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide chloride
CID 53352850
3-butoxy-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
CID 44894524
3-butoxy-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 43963629
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-pentoxybenzamide
CID 41344697
4-benzoyl-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide chloride
CID 53352860
N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-pentoxybenzamide
CID 43959334

Frequently Asked Questions

What is the IUPAC name of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-pentoxybenzamide?
The IUPAC name of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-pentoxybenzamide (CID 41344130) is N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-pentoxybenzamide.
What is the SMILES notation for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-pentoxybenzamide?
The canonical SMILES for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-pentoxybenzamide is CCCCCOc1cccc(C(=O)N(CCN(C)C)c2nc3cc4c(cc3s2)OCCO4)c1.
What is the InChIKey of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-pentoxybenzamide?
The InChIKey is SIGKWHRYBIIIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-4-5-6-12-30-19-9-7-8-18(15-19)24(29)28(11-10-27(2)3)25-26-20-16-21-22(17-23(20)33-25)32-14-13-31-21/h7-9,15-17H,4-6,10-14H2,1-3H3.
What are the key properties of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-pentoxybenzamide?
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-pentoxybenzamide has a molecular weight of 469.61 g/mol, XLogP of 4.84, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-pentoxybenzamide is sourced from PubChem (CID 41344130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).