4-tert-butyl-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide

C25H31N3O3S — CID 41347958

IUPAC4-tert-butyl-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
SMILESCN(C)CCCN(C(=O)c1ccc(C(C)(C)C)cc1)c1nc2cc3c(cc2s1)OCCO3
InChIInChI=1S/C25H31N3O3S/c1-25(2,3)18-9-7-17(8-10-18)23(29)28(12-6-11-27(4)5)24-26-19-15-20-21(16-22(19)32-24)31-14-13-30-20/h7-10,15-16H,6,11-14H2,1-5H3
InChIKeyIMJOPBSALAZICL-UHFFFAOYSA-N
MW453.61 g/mol
LogP4.96
Rot. Bonds6

About 4-tert-butyl-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide

4-tert-butyl-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide (PubChem CID 41347958) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is 4-tert-butyl-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
PubChem CID41347958
Molecular FormulaC25H31N3O3S
Molecular Weight453.61 g/mol
Exact Mass453.21
IUPAC Name4-tert-butyl-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
SMILESCN(C)CCCN(C(=O)c1ccc(C(C)(C)C)cc1)c1nc2cc3c(cc2s1)OCCO3
InChIInChI=1S/C25H31N3O3S/c1-25(2,3)18-9-7-17(8-10-18)23(29)28(12-6-11-27(4)5)24-26-19-15-20-21(16-22(19)32-24)31-14-13-30-20/h7-10,15-16H,6,11-14H2,1-5H3
InChIKeyIMJOPBSALAZICL-UHFFFAOYSA-N
XLogP4.96
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylbenzamide;hydrochloride
CID 44930667
4-tert-butyl-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride
CID 44924084
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 43963983
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-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide;hydrochloride
CID 44930665
methyl 4-[3-(dimethylamino)propyl-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)carbamoyl]benzoate;hydrochloride
CID 44930618
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,5-dinitrobenzamide;hydrochloride
CID 44930751
4-benzoyl-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride
CID 24892069
4-[bis(2-methoxyethyl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 43964012
4-(azepan-1-ylsulfonyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide chloride
CID 53352963
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
2,5-dichloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]thiophene-3-carboxamide
CID 41347936

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide?
The IUPAC name of 4-tert-butyl-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide (CID 41347958) is 4-tert-butyl-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide is CN(C)CCCN(C(=O)c1ccc(C(C)(C)C)cc1)c1nc2cc3c(cc2s1)OCCO3.
What is the InChIKey of 4-tert-butyl-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide?
The InChIKey is IMJOPBSALAZICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-25(2,3)18-9-7-17(8-10-18)23(29)28(12-6-11-27(4)5)24-26-19-15-20-21(16-22(19)32-24)31-14-13-30-20/h7-10,15-16H,6,11-14H2,1-5H3.
What are the key properties of 4-tert-butyl-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide?
4-tert-butyl-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide has a molecular weight of 453.61 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide is sourced from PubChem (CID 41347958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).