2-[4-[3-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxypyrazin-2-yl]-1,2,3,6-tetrahydropyridin-6-yl]acetaldehyde

C21H21N5O2S — CID 87414870

IUPAC2-[4-[3-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxypyrazin-2-yl]-1,2,3,6-tetrahydropyridin-6-yl]acetaldehyde
SMILESO=CCC1C=C(c2nccnc2OC2CN(c3nc4ccccc4s3)C2)CCN1
InChIInChI=1S/C21H21N5O2S/c27-10-6-15-11-14(5-7-22-15)19-20(24-9-8-23-19)28-16-12-26(13-16)21-25-17-3-1-2-4-18(17)29-21/h1-4,8-11,15-16,22H,5-7,12-13H2
InChIKeyBCMIYOGGCYNHBP-UHFFFAOYSA-N
MW407.50 g/mol
LogP2.69
Rot. Bonds6

About 2-[4-[3-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxypyrazin-2-yl]-1,2,3,6-tetrahydropyridin-6-yl]acetaldehyde

2-[4-[3-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxypyrazin-2-yl]-1,2,3,6-tetrahydropyridin-6-yl]acetaldehyde (PubChem CID 87414870) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 2-[4-[3-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxypyrazin-2-yl]-1,2,3,6-tetrahydropyridin-6-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-[3-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxypyrazin-2-yl]-1,2,3,6-tetrahydropyridin-6-yl]acetaldehyde
PubChem CID87414870
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name2-[4-[3-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxypyrazin-2-yl]-1,2,3,6-tetrahydropyridin-6-yl]acetaldehyde
SMILESO=CCC1C=C(c2nccnc2OC2CN(c3nc4ccccc4s3)C2)CCN1
InChIInChI=1S/C21H21N5O2S/c27-10-6-15-11-14(5-7-22-15)19-20(24-9-8-23-19)28-16-12-26(13-16)21-25-17-3-1-2-4-18(17)29-21/h1-4,8-11,15-16,22H,5-7,12-13H2
InChIKeyBCMIYOGGCYNHBP-UHFFFAOYSA-N
XLogP2.69
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] acetate
CID 90606752
2-[(3S)-3-methylpiperazin-1-yl]-1,3-benzothiazole
CID 94450634
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-ethylpyrazole-3-carboxylate
CID 71796087
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] naphthalene-1-carboxylate
CID 90606812
1-[4-[3-(azetidin-3-yloxy)pyrazin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-chloro-1,3-benzothiazole;hydrochloride
CID 162244086
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole
CID 60916528
4-(1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
CID 56883812
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(trifluoromethyl)benzoate
CID 90606809
(6R)-4-(1,3-benzothiazol-2-yl)-6-phenoxy-1,4-oxazepane
CID 75536962
2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzothiazole
CID 129479789
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 1,5-dimethylpyrazole-3-carboxylate
CID 90606956
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2,1,3-benzothiadiazole-5-carboxylate
CID 71796047

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxypyrazin-2-yl]-1,2,3,6-tetrahydropyridin-6-yl]acetaldehyde?
The IUPAC name of 2-[4-[3-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxypyrazin-2-yl]-1,2,3,6-tetrahydropyridin-6-yl]acetaldehyde (CID 87414870) is 2-[4-[3-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxypyrazin-2-yl]-1,2,3,6-tetrahydropyridin-6-yl]acetaldehyde.
What is the SMILES notation for 2-[4-[3-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxypyrazin-2-yl]-1,2,3,6-tetrahydropyridin-6-yl]acetaldehyde?
The canonical SMILES for 2-[4-[3-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxypyrazin-2-yl]-1,2,3,6-tetrahydropyridin-6-yl]acetaldehyde is O=CCC1C=C(c2nccnc2OC2CN(c3nc4ccccc4s3)C2)CCN1.
What is the InChIKey of 2-[4-[3-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxypyrazin-2-yl]-1,2,3,6-tetrahydropyridin-6-yl]acetaldehyde?
The InChIKey is BCMIYOGGCYNHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c27-10-6-15-11-14(5-7-22-15)19-20(24-9-8-23-19)28-16-12-26(13-16)21-25-17-3-1-2-4-18(17)29-21/h1-4,8-11,15-16,22H,5-7,12-13H2.
What are the key properties of 2-[4-[3-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxypyrazin-2-yl]-1,2,3,6-tetrahydropyridin-6-yl]acetaldehyde?
2-[4-[3-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxypyrazin-2-yl]-1,2,3,6-tetrahydropyridin-6-yl]acetaldehyde has a molecular weight of 407.50 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxypyrazin-2-yl]-1,2,3,6-tetrahydropyridin-6-yl]acetaldehyde is sourced from PubChem (CID 87414870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).