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P95

C16H10N6O2S2 — CID 121465021

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[3-(pyrimidin-2-ylcarbamoyl)thiophen-2-yl]-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide
SMILESO=C(Nc1sccc1C(=O)Nc1ncccn1)c1nc2cnccc2s1
InChIInChI=1S/C16H10N6O2S2/c23-12(22-16-18-4-1-5-19-16)9-3-7-25-14(9)21-13(24)15-20-10-8-17-6-2-11(10)26-15/h1-8H,(H,21,24)(H,18,19,22,23)
InChIKeyAJCHWWGZVVPQDY-UHFFFAOYSA-N
MW382.43 g/mol
LogP3.05
Rot. Bonds4

About P95

P95 (PubChem CID 121465021) has the molecular formula C16H10N6O2S2 and a molecular weight of 382.43 g/mol. Its IUPAC name is N-[3-(pyrimidin-2-ylcarbamoyl)thiophen-2-yl]-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameP95
PubChem CID121465021
Molecular FormulaC16H10N6O2S2
Molecular Weight382.43 g/mol
Exact Mass382.03
IUPAC NameN-[3-(pyrimidin-2-ylcarbamoyl)thiophen-2-yl]-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide
SMILESO=C(Nc1sccc1C(=O)Nc1ncccn1)c1nc2cnccc2s1
InChIInChI=1S/C16H10N6O2S2/c23-12(22-16-18-4-1-5-19-16)9-3-7-25-14(9)21-13(24)15-20-10-8-17-6-2-11(10)26-15/h1-8H,(H,21,24)(H,18,19,22,23)
InChIKeyAJCHWWGZVVPQDY-UHFFFAOYSA-N
XLogP3.05
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of P95?
The IUPAC name of P95 (CID 121465021) is N-[3-(pyrimidin-2-ylcarbamoyl)thiophen-2-yl]-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide.
What is the SMILES notation for P95?
The canonical SMILES for P95 is O=C(Nc1sccc1C(=O)Nc1ncccn1)c1nc2cnccc2s1.
What is the InChIKey of P95?
The InChIKey is AJCHWWGZVVPQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N6O2S2/c23-12(22-16-18-4-1-5-19-16)9-3-7-25-14(9)21-13(24)15-20-10-8-17-6-2-11(10)26-15/h1-8H,(H,21,24)(H,18,19,22,23).
What are the key properties of P95?
P95 has a molecular weight of 382.43 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for P95 is sourced from PubChem (CID 121465021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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