4-[3-[(5-chloro-2-pyridinyl)amino]-3-oxopropyl]-3-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid

C25H26ClN5O4S — CID 25052257

About 4-[3-[(5-chloro-2-pyridinyl)amino]-3-oxopropyl]-3-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid

4-[3-[(5-chloro-2-pyridinyl)amino]-3-oxopropyl]-3-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid (PubChem CID 25052257) has the molecular formula C25H26ClN5O4S and a molecular weight of 528.03 g/mol. Its IUPAC name is 4-[3-[(5-chloro-2-pyridinyl)amino]-3-oxopropyl]-3-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[(5-chloro-2-pyridinyl)amino]-3-oxopropyl]-3-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid
• PubChem CID: 25052257
• Molecular Formula: C25H26ClN5O4S
• Molecular Weight: 528.03 g/mol
• Exact Mass: 527.14
• IUPAC Name: 4-[3-[(5-chloro-2-pyridinyl)amino]-3-oxopropyl]-3-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid
• SMILES: CC(C)N1CCc2nc(C(=O)Nc3cc(C(=O)O)ccc3CCC(=O)Nc3ccc(Cl)cn3)sc2C1
• InChI: InChI=1S/C25H26ClN5O4S/c1-14(2)31-10-9-18-20(13-31)36-24(29-18)23(33)28-19-11-16(25(34)35)4-3-15(19)5-8-22(32)30-21-7-6-17(26)12-27-21/h3-4,6-7,11-12,14H,5,8-10,13H2,1-2H3,(H,28,33)(H,34,35)(H,27,30,32)
• InChIKey: URIGUYOGTATLRP-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 124.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.03
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(5-chloro-2-pyridinyl)amino]-3-oxopropyl]-3-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid?

The IUPAC name of 4-[3-[(5-chloro-2-pyridinyl)amino]-3-oxopropyl]-3-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid (CID 25052257) is 4-[3-[(5-chloro-2-pyridinyl)amino]-3-oxopropyl]-3-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid.

What is the SMILES notation for 4-[3-[(5-chloro-2-pyridinyl)amino]-3-oxopropyl]-3-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid?

The canonical SMILES for 4-[3-[(5-chloro-2-pyridinyl)amino]-3-oxopropyl]-3-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid is CC(C)N1CCc2nc(C(=O)Nc3cc(C(=O)O)ccc3CCC(=O)Nc3ccc(Cl)cn3)sc2C1.

What is the InChIKey of 4-[3-[(5-chloro-2-pyridinyl)amino]-3-oxopropyl]-3-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid?

The InChIKey is URIGUYOGTATLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O4S/c1-14(2)31-10-9-18-20(13-31)36-24(29-18)23(33)28-19-11-16(25(34)35)4-3-15(19)5-8-22(32)30-21-7-6-17(26)12-27-21/h3-4,6-7,11-12,14H,5,8-10,13H2,1-2H3,(H,28,33)(H,34,35)(H,27,30,32).

What are the key properties of 4-[3-[(5-chloro-2-pyridinyl)amino]-3-oxopropyl]-3-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid?

4-[3-[(5-chloro-2-pyridinyl)amino]-3-oxopropyl]-3-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid has a molecular weight of 528.03 g/mol, XLogP of 4.48, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(5-chloro-2-pyridinyl)amino]-3-oxopropyl]-3-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 25052257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).