3-chloro-4-methoxy-N-[(1R)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]ethyl]benzamide

C24H25ClN4O3S — CID 88561533

About 3-chloro-4-methoxy-N-[(1R)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]ethyl]benzamide

3-chloro-4-methoxy-N-[(1R)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]ethyl]benzamide (PubChem CID 88561533) has the molecular formula C24H25ClN4O3S and a molecular weight of 485.01 g/mol. Its IUPAC name is 3-chloro-4-methoxy-N-[(1R)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-4-methoxy-N-[(1R)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]ethyl]benzamide
• PubChem CID: 88561533
• Molecular Formula: C24H25ClN4O3S
• Molecular Weight: 485.01 g/mol
• Exact Mass: 484.13
• IUPAC Name: 3-chloro-4-methoxy-N-[(1R)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]ethyl]benzamide
• SMILES: COc1ccc(C(=O)N[C@H](C)c2cccc(C(=O)Nc3nc4c(s3)CN(C)CC4)c2)cc1Cl
• InChI: InChI=1S/C24H25ClN4O3S/c1-14(26-22(30)17-7-8-20(32-3)18(25)12-17)15-5-4-6-16(11-15)23(31)28-24-27-19-9-10-29(2)13-21(19)33-24/h4-8,11-12,14H,9-10,13H2,1-3H3,(H,26,30)(H,27,28,31)/t14-/m1/s1
• InChIKey: XMBZOWLVNKDXAG-CQSZACIVSA-N
• XLogP: 4.54
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.01
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxy-N-[(1R)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]ethyl]benzamide?

The IUPAC name of 3-chloro-4-methoxy-N-[(1R)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]ethyl]benzamide (CID 88561533) is 3-chloro-4-methoxy-N-[(1R)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]ethyl]benzamide.

What is the SMILES notation for 3-chloro-4-methoxy-N-[(1R)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]ethyl]benzamide?

The canonical SMILES for 3-chloro-4-methoxy-N-[(1R)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]ethyl]benzamide is COc1ccc(C(=O)N[C@H](C)c2cccc(C(=O)Nc3nc4c(s3)CN(C)CC4)c2)cc1Cl.

What is the InChIKey of 3-chloro-4-methoxy-N-[(1R)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]ethyl]benzamide?

The InChIKey is XMBZOWLVNKDXAG-CQSZACIVSA-N. The full InChI is InChI=1S/C24H25ClN4O3S/c1-14(26-22(30)17-7-8-20(32-3)18(25)12-17)15-5-4-6-16(11-15)23(31)28-24-27-19-9-10-29(2)13-21(19)33-24/h4-8,11-12,14H,9-10,13H2,1-3H3,(H,26,30)(H,27,28,31)/t14-/m1/s1.

What are the key properties of 3-chloro-4-methoxy-N-[(1R)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]ethyl]benzamide?

3-chloro-4-methoxy-N-[(1R)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]ethyl]benzamide has a molecular weight of 485.01 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-methoxy-N-[(1R)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]ethyl]benzamide is sourced from PubChem (CID 88561533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).