1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea

C21H19N5O2S — CID 46908050

IUPAC1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea
SMILESO=C(Nc1csc(-c2ccncc2)n1)Nc1cccc2c1C1CCCCN1C2=O
InChIInChI=1S/C21H19N5O2S/c27-20-14-4-3-5-15(18(14)16-6-1-2-11-26(16)20)23-21(28)25-17-12-29-19(24-17)13-7-9-22-10-8-13/h3-5,7-10,12,16H,1-2,6,11H2,(H2,23,25,28)
InChIKeyCWYVNWLIGCYNGU-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.53
Rot. Bonds3

About 1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea

1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea (PubChem CID 46908050) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is 1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea.

Molecular Properties

Compound Name1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea
PubChem CID46908050
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC Name1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea
SMILESO=C(Nc1csc(-c2ccncc2)n1)Nc1cccc2c1C1CCCCN1C2=O
InChIInChI=1S/C21H19N5O2S/c27-20-14-4-3-5-15(18(14)16-6-1-2-11-26(16)20)23-21(28)25-17-12-29-19(24-17)13-7-9-22-10-8-13/h3-5,7-10,12,16H,1-2,6,11H2,(H2,23,25,28)
InChIKeyCWYVNWLIGCYNGU-UHFFFAOYSA-N
XLogP4.53
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea?
The IUPAC name of 1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea (CID 46908050) is 1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea.
What is the SMILES notation for 1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea?
The canonical SMILES for 1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea is O=C(Nc1csc(-c2ccncc2)n1)Nc1cccc2c1C1CCCCN1C2=O.
What is the InChIKey of 1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea?
The InChIKey is CWYVNWLIGCYNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c27-20-14-4-3-5-15(18(14)16-6-1-2-11-26(16)20)23-21(28)25-17-12-29-19(24-17)13-7-9-22-10-8-13/h3-5,7-10,12,16H,1-2,6,11H2,(H2,23,25,28).
What are the key properties of 1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea?
1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea has a molecular weight of 405.48 g/mol, XLogP of 4.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea is sourced from PubChem (CID 46908050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).