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

C16H16N4O2S — CID 46908045

IUPAC1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-(1,3-thiazol-4-yl)urea
SMILESO=C(Nc1cscn1)Nc1cccc2c1C1CCCCN1C2=O
InChIInChI=1S/C16H16N4O2S/c21-15-10-4-3-5-11(14(10)12-6-1-2-7-20(12)15)18-16(22)19-13-8-23-9-17-13/h3-5,8-9,12H,1-2,6-7H2,(H2,18,19,22)
InChIKeyFFDUSKJJQOASLK-UHFFFAOYSA-N
MW328.40 g/mol
LogP3.47
Rot. Bonds2

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

1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-(1,3-thiazol-4-yl)urea (PubChem CID 46908045) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-(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-(1,3-thiazol-4-yl)urea
PubChem CID46908045
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-(1,3-thiazol-4-yl)urea
SMILESO=C(Nc1cscn1)Nc1cccc2c1C1CCCCN1C2=O
InChIInChI=1S/C16H16N4O2S/c21-15-10-4-3-5-11(14(10)12-6-1-2-7-20(12)15)18-16(22)19-13-8-23-9-17-13/h3-5,8-9,12H,1-2,6-7H2,(H2,18,19,22)
InChIKeyFFDUSKJJQOASLK-UHFFFAOYSA-N
XLogP3.47
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-(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-(1,3-thiazol-4-yl)urea (CID 46908045) is 1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-(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-(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-(1,3-thiazol-4-yl)urea is O=C(Nc1cscn1)Nc1cccc2c1C1CCCCN1C2=O.
What is the InChIKey of 1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-(1,3-thiazol-4-yl)urea?
The InChIKey is FFDUSKJJQOASLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c21-15-10-4-3-5-11(14(10)12-6-1-2-7-20(12)15)18-16(22)19-13-8-23-9-17-13/h3-5,8-9,12H,1-2,6-7H2,(H2,18,19,22).
What are the key properties of 1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-(1,3-thiazol-4-yl)urea?
1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-(1,3-thiazol-4-yl)urea has a molecular weight of 328.40 g/mol, XLogP of 3.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 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-(1,3-thiazol-4-yl)urea is sourced from PubChem (CID 46908045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).