1-[4-[3-(azetidin-3-yloxy)pyrazin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-chloro-1,3-benzothiazole;hydrochloride

C21H23Cl2N5O2S — CID 162244086

IUPAC1-[4-[3-(azetidin-3-yloxy)pyrazin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-chloro-1,3-benzothiazole;hydrochloride
SMILESCC(=O)N1CC=C(c2nccnc2OC2CNC2)CC1.Cl.Clc1nc2ccccc2s1
InChIInChI=1S/C14H18N4O2.C7H4ClNS.ClH/c1-10(19)18-6-2-11(3-7-18)13-14(17-5-4-16-13)20-12-8-15-9-12;8-7-9-5-3-1-2-4-6(5)10-7;/h2,4-5,12,15H,3,6-9H2,1H3;1-4H;1H
InChIKeyNKHQRNHYNLRZFM-UHFFFAOYSA-N
MW480.42 g/mol
LogP3.83
Rot. Bonds3

About 1-[4-[3-(azetidin-3-yloxy)pyrazin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-chloro-1,3-benzothiazole;hydrochloride

1-[4-[3-(azetidin-3-yloxy)pyrazin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-chloro-1,3-benzothiazole;hydrochloride (PubChem CID 162244086) has the molecular formula C21H23Cl2N5O2S and a molecular weight of 480.42 g/mol. Its IUPAC name is 1-[4-[3-(azetidin-3-yloxy)pyrazin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-chloro-1,3-benzothiazole;hydrochloride.

Molecular Properties

Compound Name1-[4-[3-(azetidin-3-yloxy)pyrazin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-chloro-1,3-benzothiazole;hydrochloride
PubChem CID162244086
Molecular FormulaC21H23Cl2N5O2S
Molecular Weight480.42 g/mol
Exact Mass479.09
IUPAC Name1-[4-[3-(azetidin-3-yloxy)pyrazin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-chloro-1,3-benzothiazole;hydrochloride
SMILESCC(=O)N1CC=C(c2nccnc2OC2CNC2)CC1.Cl.Clc1nc2ccccc2s1
InChIInChI=1S/C14H18N4O2.C7H4ClNS.ClH/c1-10(19)18-6-2-11(3-7-18)13-14(17-5-4-16-13)20-12-8-15-9-12;8-7-9-5-3-1-2-4-6(5)10-7;/h2,4-5,12,15H,3,6-9H2,1H3;1-4H;1H
InChIKeyNKHQRNHYNLRZFM-UHFFFAOYSA-N
XLogP3.83
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.42
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
acetyl acetate;1-[4-[3-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxypyrazin-2-yl]piperazin-1-yl]ethanone;N-[3-(3-chloropyrazin-2-yl)oxycyclobutyl]-1,3-benzothiazol-2-amine;N-[3-(3-piperidin-1-ylpyrazin-2-yl)oxycyclobutyl]-1,3-benzothiazol-2-amine
CID 160752440
1-[4-(2-fluoro-3-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 59326965
1-[4-[2-(4-aminophenoxy)-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 59373928
1-[4-(2-tert-butyl-5-chloro-3-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 139473206
1-[4-(1H-pyrrolo[2,3-b]pyridin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 141396571
1-[4-[3-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]ethanone
CID 70937996
4-[2-[3-(quinolin-2-ylamino)cyclobutyl]oxy-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 67996405
(2S,3R)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2,3-dihydroxypropan-1-one
CID 99641854
1-[4-[5-methyl-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 161113880
tert-butyl 4-quinazolin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 130378056
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(azetidin-3-yloxy)pyrazin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-chloro-1,3-benzothiazole;hydrochloride?
The IUPAC name of 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) is 1-[4-[3-(azetidin-3-yloxy)pyrazin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-chloro-1,3-benzothiazole;hydrochloride.
What is the SMILES notation for 1-[4-[3-(azetidin-3-yloxy)pyrazin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-chloro-1,3-benzothiazole;hydrochloride?
The canonical SMILES for 1-[4-[3-(azetidin-3-yloxy)pyrazin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-chloro-1,3-benzothiazole;hydrochloride is CC(=O)N1CC=C(c2nccnc2OC2CNC2)CC1.Cl.Clc1nc2ccccc2s1.
What is the InChIKey of 1-[4-[3-(azetidin-3-yloxy)pyrazin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-chloro-1,3-benzothiazole;hydrochloride?
The InChIKey is NKHQRNHYNLRZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2.C7H4ClNS.ClH/c1-10(19)18-6-2-11(3-7-18)13-14(17-5-4-16-13)20-12-8-15-9-12;8-7-9-5-3-1-2-4-6(5)10-7;/h2,4-5,12,15H,3,6-9H2,1H3;1-4H;1H.
What are the key properties of 1-[4-[3-(azetidin-3-yloxy)pyrazin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-chloro-1,3-benzothiazole;hydrochloride?
1-[4-[3-(azetidin-3-yloxy)pyrazin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-chloro-1,3-benzothiazole;hydrochloride has a molecular weight of 480.42 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(azetidin-3-yloxy)pyrazin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-chloro-1,3-benzothiazole;hydrochloride is sourced from PubChem (CID 162244086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).