4-(1,3-benzothiazol-2-yl)-1-spiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-ylbutan-1-one

C26H28N2O3S — CID 26082603

IUPAC4-(1,3-benzothiazol-2-yl)-1-spiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-ylbutan-1-one
SMILESO=C(CCCc1nc2ccccc2s1)N1Cc2cc3c(cc2C2(CCCC2)C1)OCCO3
InChIInChI=1S/C26H28N2O3S/c29-25(9-5-8-24-27-20-6-1-2-7-23(20)32-24)28-16-18-14-21-22(31-13-12-30-21)15-19(18)26(17-28)10-3-4-11-26/h1-2,6-7,14-15H,3-5,8-13,16-17H2
InChIKeyNSDSAXRTPZWVCO-UHFFFAOYSA-N
MW448.59 g/mol
LogP5.24
Rot. Bonds4

About 4-(1,3-benzothiazol-2-yl)-1-spiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-ylbutan-1-one

4-(1,3-benzothiazol-2-yl)-1-spiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-ylbutan-1-one (PubChem CID 26082603) has the molecular formula C26H28N2O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-1-spiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-ylbutan-1-one.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-1-spiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-ylbutan-1-one
PubChem CID26082603
Molecular FormulaC26H28N2O3S
Molecular Weight448.59 g/mol
Exact Mass448.18
IUPAC Name4-(1,3-benzothiazol-2-yl)-1-spiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-ylbutan-1-one
SMILESO=C(CCCc1nc2ccccc2s1)N1Cc2cc3c(cc2C2(CCCC2)C1)OCCO3
InChIInChI=1S/C26H28N2O3S/c29-25(9-5-8-24-27-20-6-1-2-7-23(20)32-24)28-16-18-14-21-22(31-13-12-30-21)15-19(18)26(17-28)10-3-4-11-26/h1-2,6-7,14-15H,3-5,8-13,16-17H2
InChIKeyNSDSAXRTPZWVCO-UHFFFAOYSA-N
XLogP5.24
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(1,3-benzothiazol-2-yl)-1-spiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-ylbutan-1-one with MolForge

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Related Compounds

1'-[4-(1,3-benzothiazol-2-yl)butanoyl]-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
CID 133071322
1-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119250889
1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-4-one
CID 4875623
3-(1,3-benzothiazol-2-yl)-1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propan-1-one
CID 91919628
1-(1,3-benzothiazol-2-yl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-3-one
CID 158163460
1'-[3-(1,3-benzothiazol-2-yl)propanoyl]-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133066913
5-(1,3-benzothiazol-2-yl)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]pentan-1-one
CID 17455873
3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 60629326
4-(1,3-benzothiazol-2-yl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one
CID 86859573
1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-(1,3-benzothiazol-2-yl)butan-1-one;dihydrochloride
CID 120817295
4-(1,3-benzothiazol-2-yl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]butan-1-one
CID 38490766
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one
CID 120808073

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-spiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-ylbutan-1-one?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-spiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-ylbutan-1-one (CID 26082603) is 4-(1,3-benzothiazol-2-yl)-1-spiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-ylbutan-1-one.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-1-spiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-ylbutan-1-one?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-1-spiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-ylbutan-1-one is O=C(CCCc1nc2ccccc2s1)N1Cc2cc3c(cc2C2(CCCC2)C1)OCCO3.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-1-spiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-ylbutan-1-one?
The InChIKey is NSDSAXRTPZWVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3S/c29-25(9-5-8-24-27-20-6-1-2-7-23(20)32-24)28-16-18-14-21-22(31-13-12-30-21)15-19(18)26(17-28)10-3-4-11-26/h1-2,6-7,14-15H,3-5,8-13,16-17H2.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-1-spiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-ylbutan-1-one?
4-(1,3-benzothiazol-2-yl)-1-spiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-ylbutan-1-one has a molecular weight of 448.59 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-1-spiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-ylbutan-1-one is sourced from PubChem (CID 26082603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).