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

C24H29N3O3S2 — CID 41346001

IUPACN-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-phenylsulfanylpropanamide
SMILESCCN(CC)CCN(C(=O)CCSc1ccccc1)c1nc2cc3c(cc2s1)OCCO3
InChIInChI=1S/C24H29N3O3S2/c1-3-26(4-2)11-12-27(23(28)10-15-31-18-8-6-5-7-9-18)24-25-19-16-20-21(17-22(19)32-24)30-14-13-29-20/h5-9,16-17H,3-4,10-15H2,1-2H3
InChIKeyGEAPIKFZJDDIEV-UHFFFAOYSA-N
MW471.65 g/mol
LogP4.92
Rot. Bonds10

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

N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-phenylsulfanylpropanamide (PubChem CID 41346001) has the molecular formula C24H29N3O3S2 and a molecular weight of 471.65 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-phenylsulfanylpropanamide
PubChem CID41346001
Molecular FormulaC24H29N3O3S2
Molecular Weight471.65 g/mol
Exact Mass471.17
IUPAC NameN-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-phenylsulfanylpropanamide
SMILESCCN(CC)CCN(C(=O)CCSc1ccccc1)c1nc2cc3c(cc2s1)OCCO3
InChIInChI=1S/C24H29N3O3S2/c1-3-26(4-2)11-12-27(23(28)10-15-31-18-8-6-5-7-9-18)24-25-19-16-20-21(17-22(19)32-24)30-14-13-29-20/h5-9,16-17H,3-4,10-15H2,1-2H3
InChIKeyGEAPIKFZJDDIEV-UHFFFAOYSA-N
XLogP4.92
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.65
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride
CID 44926502
N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-phenylacetamide;hydrochloride
CID 18563944
N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 41346200
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-phenylsulfanyl-N-(pyridin-3-ylmethyl)propanamide
CID 18572585
N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide;hydrochloride
CID 44947446
3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)propanamide
CID 24892119
2-chloro-N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)benzamide
CID 41345870
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
CID 44927575
N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)naphthalene-1-carboxamide
CID 41345967
N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-iodobenzamide
CID 43959960
N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 41345584
N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
CID 43962688

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-phenylsulfanylpropanamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-phenylsulfanylpropanamide (CID 41346001) is N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-phenylsulfanylpropanamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-phenylsulfanylpropanamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-phenylsulfanylpropanamide is CCN(CC)CCN(C(=O)CCSc1ccccc1)c1nc2cc3c(cc2s1)OCCO3.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-phenylsulfanylpropanamide?
The InChIKey is GEAPIKFZJDDIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S2/c1-3-26(4-2)11-12-27(23(28)10-15-31-18-8-6-5-7-9-18)24-25-19-16-20-21(17-22(19)32-24)30-14-13-29-20/h5-9,16-17H,3-4,10-15H2,1-2H3.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-phenylsulfanylpropanamide?
N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-phenylsulfanylpropanamide has a molecular weight of 471.65 g/mol, XLogP of 4.92, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-phenylsulfanylpropanamide is sourced from PubChem (CID 41346001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).