5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2-fluoro-1-methyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one

C21H24FN5OS — CID 146343476

IUPAC5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2-fluoro-1-methyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one
SMILESCn1c(F)cc2c1CCN(CCN1CCN(c3nsc4ccccc34)CC1)C2=O
InChIInChI=1S/C21H24FN5OS/c1-24-17-6-7-27(21(28)16(17)14-19(24)22)13-10-25-8-11-26(12-9-25)20-15-4-2-3-5-18(15)29-23-20/h2-5,14H,6-13H2,1H3
InChIKeyWBPQUVBSCHPRGJ-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.59
Rot. Bonds4

About 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2-fluoro-1-methyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one

5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2-fluoro-1-methyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 146343476) has the molecular formula C21H24FN5OS and a molecular weight of 413.52 g/mol. Its IUPAC name is 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2-fluoro-1-methyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2-fluoro-1-methyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one
PubChem CID146343476
Molecular FormulaC21H24FN5OS
Molecular Weight413.52 g/mol
Exact Mass413.17
IUPAC Name5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2-fluoro-1-methyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one
SMILESCn1c(F)cc2c1CCN(CCN1CCN(c3nsc4ccccc34)CC1)C2=O
InChIInChI=1S/C21H24FN5OS/c1-24-17-6-7-27(21(28)16(17)14-19(24)22)13-10-25-8-11-26(12-9-25)20-15-4-2-3-5-18(15)29-23-20/h2-5,14H,6-13H2,1H3
InChIKeyWBPQUVBSCHPRGJ-UHFFFAOYSA-N
XLogP2.59
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2-fluoro-1-methyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2-fluoro-1-methyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one (CID 146343476) is 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2-fluoro-1-methyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2-fluoro-1-methyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2-fluoro-1-methyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one is Cn1c(F)cc2c1CCN(CCN1CCN(c3nsc4ccccc34)CC1)C2=O.
What is the InChIKey of 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2-fluoro-1-methyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one?
The InChIKey is WBPQUVBSCHPRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5OS/c1-24-17-6-7-27(21(28)16(17)14-19(24)22)13-10-25-8-11-26(12-9-25)20-15-4-2-3-5-18(15)29-23-20/h2-5,14H,6-13H2,1H3.
What are the key properties of 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2-fluoro-1-methyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one?
5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2-fluoro-1-methyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 413.52 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2-fluoro-1-methyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 146343476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).