2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]-N-[4-[(methylideneamino)methyl]phenyl]pyrrolidine-1-carboxamide

C27H30N6O2S — CID 123578067

About 2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]-N-[4-[(methylideneamino)methyl]phenyl]pyrrolidine-1-carboxamide

2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]-N-[4-[(methylideneamino)methyl]phenyl]pyrrolidine-1-carboxamide (PubChem CID 123578067) has the molecular formula C27H30N6O2S and a molecular weight of 502.64 g/mol. Its IUPAC name is 2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]-N-[4-[(methylideneamino)methyl]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: 2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]-N-[4-[(methylideneamino)methyl]phenyl]pyrrolidine-1-carboxamide
• PubChem CID: 123578067
• Molecular Formula: C27H30N6O2S
• Molecular Weight: 502.64 g/mol
• Exact Mass: 502.22
• IUPAC Name: 2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]-N-[4-[(methylideneamino)methyl]phenyl]pyrrolidine-1-carboxamide
• SMILES: C=NCc1ccc(NC(=O)N2CCCC2c2cccc(C(=O)Nc3nc4c(s3)CN(C)CC4)c2)cc1
• InChI: InChI=1S/C27H30N6O2S/c1-28-16-18-8-10-21(11-9-18)29-27(35)33-13-4-7-23(33)19-5-3-6-20(15-19)25(34)31-26-30-22-12-14-32(2)17-24(22)36-26/h3,5-6,8-11,15,23H,1,4,7,12-14,16-17H2,2H3,(H,29,35)(H,30,31,34)
• InChIKey: OSZUDTFSVJMLIQ-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 89.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.64
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]-N-[4-[(methylideneamino)methyl]phenyl]pyrrolidine-1-carboxamide?

The IUPAC name of 2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]-N-[4-[(methylideneamino)methyl]phenyl]pyrrolidine-1-carboxamide (CID 123578067) is 2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]-N-[4-[(methylideneamino)methyl]phenyl]pyrrolidine-1-carboxamide.

What is the SMILES notation for 2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]-N-[4-[(methylideneamino)methyl]phenyl]pyrrolidine-1-carboxamide?

The canonical SMILES for 2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]-N-[4-[(methylideneamino)methyl]phenyl]pyrrolidine-1-carboxamide is C=NCc1ccc(NC(=O)N2CCCC2c2cccc(C(=O)Nc3nc4c(s3)CN(C)CC4)c2)cc1.

What is the InChIKey of 2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]-N-[4-[(methylideneamino)methyl]phenyl]pyrrolidine-1-carboxamide?

The InChIKey is OSZUDTFSVJMLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2S/c1-28-16-18-8-10-21(11-9-18)29-27(35)33-13-4-7-23(33)19-5-3-6-20(15-19)25(34)31-26-30-22-12-14-32(2)17-24(22)36-26/h3,5-6,8-11,15,23H,1,4,7,12-14,16-17H2,2H3,(H,29,35)(H,30,31,34).

What are the key properties of 2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]-N-[4-[(methylideneamino)methyl]phenyl]pyrrolidine-1-carboxamide?

2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]-N-[4-[(methylideneamino)methyl]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 502.64 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]-N-[4-[(methylideneamino)methyl]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 123578067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).