4-[[2-[[5-[(4-chlorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]-N,N-dimethylpiperazine-1-carboxamide

C26H29ClN8OS — CID 87817903

About 4-[[2-[[5-[(4-chlorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]-N,N-dimethylpiperazine-1-carboxamide

4-[[2-[[5-[(4-chlorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]-N,N-dimethylpiperazine-1-carboxamide (PubChem CID 87817903) has the molecular formula C26H29ClN8OS and a molecular weight of 537.09 g/mol. Its IUPAC name is 4-[[2-[[5-[(4-chlorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]-N,N-dimethylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-[[5-[(4-chlorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]-N,N-dimethylpiperazine-1-carboxamide
• PubChem CID: 87817903
• Molecular Formula: C26H29ClN8OS
• Molecular Weight: 537.09 g/mol
• Exact Mass: 536.19
• IUPAC Name: 4-[[2-[[5-[(4-chlorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]-N,N-dimethylpiperazine-1-carboxamide
• SMILES: CN(C)C(=O)N1CCN(Cc2ccnc(Nc3nc4ccc(NCc5ccc(Cl)cc5)nc4s3)c2)CC1
• InChI: InChI=1S/C26H29ClN8OS/c1-33(2)26(36)35-13-11-34(12-14-35)17-19-9-10-28-23(15-19)32-25-30-21-7-8-22(31-24(21)37-25)29-16-18-3-5-20(27)6-4-18/h3-10,15H,11-14,16-17H2,1-2H3,(H,29,31)(H,28,30,32)
• InChIKey: IKADENMDKXIIKX-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 89.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.09
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[5-[(4-chlorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]-N,N-dimethylpiperazine-1-carboxamide?

The IUPAC name of 4-[[2-[[5-[(4-chlorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]-N,N-dimethylpiperazine-1-carboxamide (CID 87817903) is 4-[[2-[[5-[(4-chlorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]-N,N-dimethylpiperazine-1-carboxamide.

What is the SMILES notation for 4-[[2-[[5-[(4-chlorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]-N,N-dimethylpiperazine-1-carboxamide?

The canonical SMILES for 4-[[2-[[5-[(4-chlorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]-N,N-dimethylpiperazine-1-carboxamide is CN(C)C(=O)N1CCN(Cc2ccnc(Nc3nc4ccc(NCc5ccc(Cl)cc5)nc4s3)c2)CC1.

What is the InChIKey of 4-[[2-[[5-[(4-chlorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]-N,N-dimethylpiperazine-1-carboxamide?

The InChIKey is IKADENMDKXIIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN8OS/c1-33(2)26(36)35-13-11-34(12-14-35)17-19-9-10-28-23(15-19)32-25-30-21-7-8-22(31-24(21)37-25)29-16-18-3-5-20(27)6-4-18/h3-10,15H,11-14,16-17H2,1-2H3,(H,29,31)(H,28,30,32).

What are the key properties of 4-[[2-[[5-[(4-chlorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]-N,N-dimethylpiperazine-1-carboxamide?

4-[[2-[[5-[(4-chlorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]-N,N-dimethylpiperazine-1-carboxamide has a molecular weight of 537.09 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[5-[(4-chlorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]-N,N-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 87817903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).