N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide

C20H27N3O4S — CID 7511983

IUPACN-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCCN(CC)CCN(C(=O)C1=COCCO1)c1nc2c(OC)ccc(C)c2s1
InChIInChI=1S/C20H27N3O4S/c1-5-22(6-2)9-10-23(19(24)16-13-26-11-12-27-16)20-21-17-15(25-4)8-7-14(3)18(17)28-20/h7-8,13H,5-6,9-12H2,1-4H3
InChIKeyZGOBHZMDTLKMFF-UHFFFAOYSA-N
MW405.52 g/mol
LogP3.18
Rot. Bonds8

About N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide

N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 7511983) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide
PubChem CID7511983
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC NameN-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCCN(CC)CCN(C(=O)C1=COCCO1)c1nc2c(OC)ccc(C)c2s1
InChIInChI=1S/C20H27N3O4S/c1-5-22(6-2)9-10-23(19(24)16-13-26-11-12-27-16)20-21-17-15(25-4)8-7-14(3)18(17)28-20/h7-8,13H,5-6,9-12H2,1-4H3
InChIKeyZGOBHZMDTLKMFF-UHFFFAOYSA-N
XLogP3.18
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride
CID 44927168
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 7511075
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide
CID 7511971
3,5-dichloro-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 43960282
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide
CID 7511987
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-methylbenzamide;hydrochloride
CID 44927068
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3,5-dimethylbenzamide
CID 43961075
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 43962406
N-[2-(diethylamino)ethyl]-3,4,5-trimethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41346475
4-bromo-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41346465
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide
CID 41346553
N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride
CID 44926079

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 7511983) is N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide is CCN(CC)CCN(C(=O)C1=COCCO1)c1nc2c(OC)ccc(C)c2s1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide?
The InChIKey is ZGOBHZMDTLKMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-5-22(6-2)9-10-23(19(24)16-13-26-11-12-27-16)20-21-17-15(25-4)8-7-14(3)18(17)28-20/h7-8,13H,5-6,9-12H2,1-4H3.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide?
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 405.52 g/mol, XLogP of 3.18, 8 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-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 7511983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).