N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(2R)-1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide

C28H28N6O2S — CID 56598446

IUPACN-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(2R)-1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide
SMILESCN1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)c4cccc(-c5cn[nH]c5)c4)c3)sc2C1
InChIInChI=1S/C28H28N6O2S/c1-33-12-10-23-25(17-33)37-28(31-23)32-26(35)20-7-3-6-19(14-20)24-9-4-11-34(24)27(36)21-8-2-5-18(13-21)22-15-29-30-16-22/h2-3,5-8,13-16,24H,4,9-12,17H2,1H3,(H,29,30)(H,31,32,35)/t24-/m1/s1
InChIKeyRWTHPGAMHMHRLU-XMMPIXPASA-N
MW512.64 g/mol
LogP4.75
Rot. Bonds5

About N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(2R)-1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide

N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(2R)-1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide (PubChem CID 56598446) has the molecular formula C28H28N6O2S and a molecular weight of 512.64 g/mol. Its IUPAC name is N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(2R)-1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide.

Molecular Properties

Compound NameN-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(2R)-1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide
PubChem CID56598446
Molecular FormulaC28H28N6O2S
Molecular Weight512.64 g/mol
Exact Mass512.20
IUPAC NameN-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(2R)-1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide
SMILESCN1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)c4cccc(-c5cn[nH]c5)c4)c3)sc2C1
InChIInChI=1S/C28H28N6O2S/c1-33-12-10-23-25(17-33)37-28(31-23)32-26(35)20-7-3-6-19(14-20)24-9-4-11-34(24)27(36)21-8-2-5-18(13-21)22-15-29-30-16-22/h2-3,5-8,13-16,24H,4,9-12,17H2,1H3,(H,29,30)(H,31,32,35)/t24-/m1/s1
InChIKeyRWTHPGAMHMHRLU-XMMPIXPASA-N
XLogP4.75
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.64
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(2R)-1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(2R)-1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide?
The IUPAC name of N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(2R)-1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide (CID 56598446) is N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(2R)-1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide.
What is the SMILES notation for N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(2R)-1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide?
The canonical SMILES for N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(2R)-1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide is CN1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)c4cccc(-c5cn[nH]c5)c4)c3)sc2C1.
What is the InChIKey of N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(2R)-1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide?
The InChIKey is RWTHPGAMHMHRLU-XMMPIXPASA-N. The full InChI is InChI=1S/C28H28N6O2S/c1-33-12-10-23-25(17-33)37-28(31-23)32-26(35)20-7-3-6-19(14-20)24-9-4-11-34(24)27(36)21-8-2-5-18(13-21)22-15-29-30-16-22/h2-3,5-8,13-16,24H,4,9-12,17H2,1H3,(H,29,30)(H,31,32,35)/t24-/m1/s1.
What are the key properties of N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(2R)-1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide?
N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(2R)-1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide has a molecular weight of 512.64 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(2R)-1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide is sourced from PubChem (CID 56598446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).