3-[4-[2-[1-methylidene-6-(oxetan-3-yloxy)-3,4-dihydro-2,7-naphthyridin-2-yl]ethyl]piperazin-1-yl]-1,2-benzothiazole

C25H29N5O2S — CID 146343621

IUPAC3-[4-[2-[1-methylidene-6-(oxetan-3-yloxy)-3,4-dihydro-2,7-naphthyridin-2-yl]ethyl]piperazin-1-yl]-1,2-benzothiazole
SMILESC=C1c2cnc(OC3COC3)cc2CCN1CCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C25H29N5O2S/c1-18-22-15-26-24(32-20-16-31-17-20)14-19(22)6-7-29(18)11-8-28-9-12-30(13-10-28)25-21-4-2-3-5-23(21)33-27-25/h2-5,14-15,20H,1,6-13,16-17H2
InChIKeyCIYNBIJHUZBYMR-UHFFFAOYSA-N
MW463.61 g/mol
LogP3.12
Rot. Bonds6

About 3-[4-[2-[1-methylidene-6-(oxetan-3-yloxy)-3,4-dihydro-2,7-naphthyridin-2-yl]ethyl]piperazin-1-yl]-1,2-benzothiazole

3-[4-[2-[1-methylidene-6-(oxetan-3-yloxy)-3,4-dihydro-2,7-naphthyridin-2-yl]ethyl]piperazin-1-yl]-1,2-benzothiazole (PubChem CID 146343621) has the molecular formula C25H29N5O2S and a molecular weight of 463.61 g/mol. Its IUPAC name is 3-[4-[2-[1-methylidene-6-(oxetan-3-yloxy)-3,4-dihydro-2,7-naphthyridin-2-yl]ethyl]piperazin-1-yl]-1,2-benzothiazole.

Molecular Properties

Compound Name3-[4-[2-[1-methylidene-6-(oxetan-3-yloxy)-3,4-dihydro-2,7-naphthyridin-2-yl]ethyl]piperazin-1-yl]-1,2-benzothiazole
PubChem CID146343621
Molecular FormulaC25H29N5O2S
Molecular Weight463.61 g/mol
Exact Mass463.20
IUPAC Name3-[4-[2-[1-methylidene-6-(oxetan-3-yloxy)-3,4-dihydro-2,7-naphthyridin-2-yl]ethyl]piperazin-1-yl]-1,2-benzothiazole
SMILESC=C1c2cnc(OC3COC3)cc2CCN1CCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C25H29N5O2S/c1-18-22-15-26-24(32-20-16-31-17-20)14-19(22)6-7-29(18)11-8-28-9-12-30(13-10-28)25-21-4-2-3-5-23(21)33-27-25/h2-5,14-15,20H,1,6-13,16-17H2
InChIKeyCIYNBIJHUZBYMR-UHFFFAOYSA-N
XLogP3.12
TPSA53.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[4-[2-[1-methylidene-6-(oxetan-3-yloxy)-3,4-dihydro-2,7-naphthyridin-2-yl]ethyl]piperazin-1-yl]-1,2-benzothiazole with MolForge

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Related Compounds

7-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-8-oxo-5,6-dihydro-2,7-naphthyridine-3-carbonitrile
CID 146309246
5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1-methyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one
CID 146344036
2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethanamine
CID 66801585
5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1-methyl-6,7-dihydroimidazo[4,5-c]pyridin-4-one
CID 146343639
2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-3H-isoindol-1-one
CID 67836068
7-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1-methyl-5,6-dihydro-4H-pyrazolo[5,4-c]azepin-8-one
CID 146343571
5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1-methyl-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-4-one
CID 146343562
7-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-5,6-dihydroimidazo[1,5-a]pyrazin-8-one
CID 170960938
6-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3H-1,3-benzoxazol-2-one
CID 10809803
3-[4-[2-[(7R)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]ethyl]piperazin-1-yl]-1,2-benzothiazole
CID 18649244
3-pyrrolidin-1-yl-1,2-benzothiazole
CID 11074496
5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2-methyl-7,8-dihydro-6H-[1,3]oxazolo[5,4-c]azepin-4-one
CID 146641081

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[1-methylidene-6-(oxetan-3-yloxy)-3,4-dihydro-2,7-naphthyridin-2-yl]ethyl]piperazin-1-yl]-1,2-benzothiazole?
The IUPAC name of 3-[4-[2-[1-methylidene-6-(oxetan-3-yloxy)-3,4-dihydro-2,7-naphthyridin-2-yl]ethyl]piperazin-1-yl]-1,2-benzothiazole (CID 146343621) is 3-[4-[2-[1-methylidene-6-(oxetan-3-yloxy)-3,4-dihydro-2,7-naphthyridin-2-yl]ethyl]piperazin-1-yl]-1,2-benzothiazole.
What is the SMILES notation for 3-[4-[2-[1-methylidene-6-(oxetan-3-yloxy)-3,4-dihydro-2,7-naphthyridin-2-yl]ethyl]piperazin-1-yl]-1,2-benzothiazole?
The canonical SMILES for 3-[4-[2-[1-methylidene-6-(oxetan-3-yloxy)-3,4-dihydro-2,7-naphthyridin-2-yl]ethyl]piperazin-1-yl]-1,2-benzothiazole is C=C1c2cnc(OC3COC3)cc2CCN1CCN1CCN(c2nsc3ccccc23)CC1.
What is the InChIKey of 3-[4-[2-[1-methylidene-6-(oxetan-3-yloxy)-3,4-dihydro-2,7-naphthyridin-2-yl]ethyl]piperazin-1-yl]-1,2-benzothiazole?
The InChIKey is CIYNBIJHUZBYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2S/c1-18-22-15-26-24(32-20-16-31-17-20)14-19(22)6-7-29(18)11-8-28-9-12-30(13-10-28)25-21-4-2-3-5-23(21)33-27-25/h2-5,14-15,20H,1,6-13,16-17H2.
What are the key properties of 3-[4-[2-[1-methylidene-6-(oxetan-3-yloxy)-3,4-dihydro-2,7-naphthyridin-2-yl]ethyl]piperazin-1-yl]-1,2-benzothiazole?
3-[4-[2-[1-methylidene-6-(oxetan-3-yloxy)-3,4-dihydro-2,7-naphthyridin-2-yl]ethyl]piperazin-1-yl]-1,2-benzothiazole has a molecular weight of 463.61 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[1-methylidene-6-(oxetan-3-yloxy)-3,4-dihydro-2,7-naphthyridin-2-yl]ethyl]piperazin-1-yl]-1,2-benzothiazole is sourced from PubChem (CID 146343621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).