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

C30H29N5O2S — CID 56597900

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

N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(2R)-1-(3-pyridin-3-ylbenzoyl)pyrrolidin-2-yl]benzamide (PubChem CID 56597900) has the molecular formula C30H29N5O2S and a molecular weight of 523.66 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-pyridin-3-ylbenzoyl)pyrrolidin-2-yl]benzamide.

Molecular Properties

• Compound Name: N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(2R)-1-(3-pyridin-3-ylbenzoyl)pyrrolidin-2-yl]benzamide
• PubChem CID: 56597900
• Molecular Formula: C30H29N5O2S
• Molecular Weight: 523.66 g/mol
• Exact Mass: 523.20
• IUPAC Name: N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(2R)-1-(3-pyridin-3-ylbenzoyl)pyrrolidin-2-yl]benzamide
• SMILES: CN1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)c4cccc(-c5cccnc5)c4)c3)sc2C1
• InChI: InChI=1S/C30H29N5O2S/c1-34-15-12-25-27(19-34)38-30(32-25)33-28(36)22-8-3-7-21(17-22)26-11-5-14-35(26)29(37)23-9-2-6-20(16-23)24-10-4-13-31-18-24/h2-4,6-10,13,16-18,26H,5,11-12,14-15,19H2,1H3,(H,32,33,36)/t26-/m1/s1
• InChIKey: JCLBYIYWXRZBNK-AREMUKBSSA-N
• XLogP: 5.42
• TPSA: 78.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.66
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-pyridin-3-ylbenzoyl)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-pyridin-3-ylbenzoyl)pyrrolidin-2-yl]benzamide (CID 56597900) is N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(2R)-1-(3-pyridin-3-ylbenzoyl)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-pyridin-3-ylbenzoyl)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-pyridin-3-ylbenzoyl)pyrrolidin-2-yl]benzamide is CN1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)c4cccc(-c5cccnc5)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-pyridin-3-ylbenzoyl)pyrrolidin-2-yl]benzamide?

The InChIKey is JCLBYIYWXRZBNK-AREMUKBSSA-N. The full InChI is InChI=1S/C30H29N5O2S/c1-34-15-12-25-27(19-34)38-30(32-25)33-28(36)22-8-3-7-21(17-22)26-11-5-14-35(26)29(37)23-9-2-6-20(16-23)24-10-4-13-31-18-24/h2-4,6-10,13,16-18,26H,5,11-12,14-15,19H2,1H3,(H,32,33,36)/t26-/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-pyridin-3-ylbenzoyl)pyrrolidin-2-yl]benzamide?

N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(2R)-1-(3-pyridin-3-ylbenzoyl)pyrrolidin-2-yl]benzamide has a molecular weight of 523.66 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 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-pyridin-3-ylbenzoyl)pyrrolidin-2-yl]benzamide is sourced from PubChem (CID 56597900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).