7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-3-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one

C22H20BrNOS — CID 144746433

IUPAC7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-3-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one
SMILESCC1CSc2c(C3CC3)c(Cc3ccc(Br)c4ccccc34)cc(=O)n21
InChIInChI=1S/C22H20BrNOS/c1-13-12-26-22-21(14-6-7-14)16(11-20(25)24(13)22)10-15-8-9-19(23)18-5-3-2-4-17(15)18/h2-5,8-9,11,13-14H,6-7,10,12H2,1H3
InChIKeyXJILIKRODPJLPE-UHFFFAOYSA-N
MW426.38 g/mol
LogP5.90
Rot. Bonds3

About 7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-3-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one

7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-3-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one (PubChem CID 144746433) has the molecular formula C22H20BrNOS and a molecular weight of 426.38 g/mol. Its IUPAC name is 7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-3-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one.

Molecular Properties

Compound Name7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-3-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one
PubChem CID144746433
Molecular FormulaC22H20BrNOS
Molecular Weight426.38 g/mol
Exact Mass425.04
IUPAC Name7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-3-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one
SMILESCC1CSc2c(C3CC3)c(Cc3ccc(Br)c4ccccc34)cc(=O)n21
InChIInChI=1S/C22H20BrNOS/c1-13-12-26-22-21(14-6-7-14)16(11-20(25)24(13)22)10-15-8-9-19(23)18-5-3-2-4-17(15)18/h2-5,8-9,11,13-14H,6-7,10,12H2,1H3
InChIKeyXJILIKRODPJLPE-UHFFFAOYSA-N
XLogP5.90
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.38
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-3-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one?
The IUPAC name of 7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-3-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one (CID 144746433) is 7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-3-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one.
What is the SMILES notation for 7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-3-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one?
The canonical SMILES for 7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-3-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one is CC1CSc2c(C3CC3)c(Cc3ccc(Br)c4ccccc34)cc(=O)n21.
What is the InChIKey of 7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-3-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one?
The InChIKey is XJILIKRODPJLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrNOS/c1-13-12-26-22-21(14-6-7-14)16(11-20(25)24(13)22)10-15-8-9-19(23)18-5-3-2-4-17(15)18/h2-5,8-9,11,13-14H,6-7,10,12H2,1H3.
What are the key properties of 7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-3-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one?
7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-3-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one has a molecular weight of 426.38 g/mol, XLogP of 5.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-3-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one is sourced from PubChem (CID 144746433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).