2-(5-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-1,3-benzothiazole

C18H18N4S — CID 154581266

IUPAC2-(5-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-1,3-benzothiazole
SMILESc1ccc(N2CC3CCN(c4nc5ccccc5s4)C3C2)nc1
InChIInChI=1S/C18H18N4S/c1-2-6-16-14(5-1)20-18(23-16)22-10-8-13-11-21(12-15(13)22)17-7-3-4-9-19-17/h1-7,9,13,15H,8,10-12H2
InChIKeyFVVJBGZQRFIBOE-UHFFFAOYSA-N
MW322.44 g/mol
LogP3.41
Rot. Bonds2

About 2-(5-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-1,3-benzothiazole

2-(5-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-1,3-benzothiazole (PubChem CID 154581266) has the molecular formula C18H18N4S and a molecular weight of 322.44 g/mol. Its IUPAC name is 2-(5-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(5-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-1,3-benzothiazole
PubChem CID154581266
Molecular FormulaC18H18N4S
Molecular Weight322.44 g/mol
Exact Mass322.13
IUPAC Name2-(5-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-1,3-benzothiazole
SMILESc1ccc(N2CC3CCN(c4nc5ccccc5s4)C3C2)nc1
InChIInChI=1S/C18H18N4S/c1-2-6-16-14(5-1)20-18(23-16)22-10-8-13-11-21(12-15(13)22)17-7-3-4-9-19-17/h1-7,9,13,15H,8,10-12H2
InChIKeyFVVJBGZQRFIBOE-UHFFFAOYSA-N
XLogP3.41
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R)-1-(1,3-benzothiazol-2-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
CID 133118551
3-pyridin-2-yl-3-azabicyclo[4.1.0]heptane
CID 169176717
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole
CID 60916528
2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzothiazole
CID 129479789
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-benzothiazol-6-amine
CID 82747618
1-(1,3-benzothiazol-2-yl)pyrrolidin-3-amine
CID 62068037
(1R,2S,9S)-11-(1,3-benzothiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 56880052
[(1R,6S)-8-(1,3-benzothiazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 57405475
1-(1,3-benzothiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 16783768
2-cyclopropyl-5-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 121185571
1-(1,3-benzothiazol-2-yl)-N,N-dimethylpyrrolidin-3-amine
CID 141142598
(E)-3-(1,3-benzothiazol-2-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 7478667

Frequently Asked Questions

What is the IUPAC name of 2-(5-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-1,3-benzothiazole?
The IUPAC name of 2-(5-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-1,3-benzothiazole (CID 154581266) is 2-(5-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-(5-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-1,3-benzothiazole?
The canonical SMILES for 2-(5-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-1,3-benzothiazole is c1ccc(N2CC3CCN(c4nc5ccccc5s4)C3C2)nc1.
What is the InChIKey of 2-(5-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-1,3-benzothiazole?
The InChIKey is FVVJBGZQRFIBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4S/c1-2-6-16-14(5-1)20-18(23-16)22-10-8-13-11-21(12-15(13)22)17-7-3-4-9-19-17/h1-7,9,13,15H,8,10-12H2.
What are the key properties of 2-(5-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-1,3-benzothiazole?
2-(5-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-1,3-benzothiazole has a molecular weight of 322.44 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-1,3-benzothiazole is sourced from PubChem (CID 154581266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).