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

C24H29N3O4S — CID 18563976

IUPACN-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCN(CC)CCN(C(=O)C1COc2ccccc2O1)c1nc2c(OC)ccc(C)c2s1
InChIInChI=1S/C24H29N3O4S/c1-5-26(6-2)13-14-27(23(28)20-15-30-17-9-7-8-10-18(17)31-20)24-25-21-19(29-4)12-11-16(3)22(21)32-24/h7-12,20H,5-6,13-15H2,1-4H3
InChIKeyGPCJBOIUGPIGSU-UHFFFAOYSA-N
MW455.58 g/mol
LogP4.13
Rot. Bonds8

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

N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 18563976) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 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-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID18563976
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC NameN-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCN(CC)CCN(C(=O)C1COc2ccccc2O1)c1nc2c(OC)ccc(C)c2s1
InChIInChI=1S/C24H29N3O4S/c1-5-26(6-2)13-14-27(23(28)20-15-30-17-9-7-8-10-18(17)31-20)24-25-21-19(29-4)12-11-16(3)22(21)32-24/h7-12,20H,5-6,13-15H2,1-4H3
InChIKeyGPCJBOIUGPIGSU-UHFFFAOYSA-N
XLogP4.13
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
CID 44827529
N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
CID 44927043
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 43961041
(3R)-N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7577414
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 18583422
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43963160
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
CID 44929237
(3R)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 40996160
(3S)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 40996159
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 7511983
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-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3,5-dimethylbenzamide
CID 43961075

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-benzodioxine-3-carboxamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 18563976) is N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-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-benzodioxine-3-carboxamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CCN(CC)CCN(C(=O)C1COc2ccccc2O1)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-benzodioxine-3-carboxamide?
The InChIKey is GPCJBOIUGPIGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-5-26(6-2)13-14-27(23(28)20-15-30-17-9-7-8-10-18(17)31-20)24-25-21-19(29-4)12-11-16(3)22(21)32-24/h7-12,20H,5-6,13-15H2,1-4H3.
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-benzodioxine-3-carboxamide?
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 455.58 g/mol, XLogP of 4.13, 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-benzodioxine-3-carboxamide is sourced from PubChem (CID 18563976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).