5-N-[1-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-1,3-benzothiazole-2,5-dicarboxamide

C32H29N9O2S — CID 171496359

About 5-N-[1-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-1,3-benzothiazole-2,5-dicarboxamide

5-N-[1-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-1,3-benzothiazole-2,5-dicarboxamide (PubChem CID 171496359) has the molecular formula C32H29N9O2S and a molecular weight of 603.71 g/mol. Its IUPAC name is 5-N-[1-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-1,3-benzothiazole-2,5-dicarboxamide.

Molecular Properties

• Compound Name: 5-N-[1-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-1,3-benzothiazole-2,5-dicarboxamide
• PubChem CID: 171496359
• Molecular Formula: C32H29N9O2S
• Molecular Weight: 603.71 g/mol
• Exact Mass: 603.22
• IUPAC Name: 5-N-[1-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-1,3-benzothiazole-2,5-dicarboxamide
• SMILES: NC(=O)c1nc2cc(C(=O)NC3CCN(Cc4ccc(-n5c(-c6cccnc6N)nc6cccnc65)cc4)CC3)ccc2s1
• InChI: InChI=1S/C32H29N9O2S/c33-27-23(3-1-13-35-27)29-38-24-4-2-14-36-30(24)41(29)22-8-5-19(6-9-22)18-40-15-11-21(12-16-40)37-31(43)20-7-10-26-25(17-20)39-32(44-26)28(34)42/h1-10,13-14,17,21H,11-12,15-16,18H2,(H2,33,35)(H2,34,42)(H,37,43)
• InChIKey: NQFGRBHVHXLZFD-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 157.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.71
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-N-[1-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-1,3-benzothiazole-2,5-dicarboxamide?

The IUPAC name of 5-N-[1-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-1,3-benzothiazole-2,5-dicarboxamide (CID 171496359) is 5-N-[1-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-1,3-benzothiazole-2,5-dicarboxamide.

What is the SMILES notation for 5-N-[1-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-1,3-benzothiazole-2,5-dicarboxamide?

The canonical SMILES for 5-N-[1-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-1,3-benzothiazole-2,5-dicarboxamide is NC(=O)c1nc2cc(C(=O)NC3CCN(Cc4ccc(-n5c(-c6cccnc6N)nc6cccnc65)cc4)CC3)ccc2s1.

What is the InChIKey of 5-N-[1-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-1,3-benzothiazole-2,5-dicarboxamide?

The InChIKey is NQFGRBHVHXLZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N9O2S/c33-27-23(3-1-13-35-27)29-38-24-4-2-14-36-30(24)41(29)22-8-5-19(6-9-22)18-40-15-11-21(12-16-40)37-31(43)20-7-10-26-25(17-20)39-32(44-26)28(34)42/h1-10,13-14,17,21H,11-12,15-16,18H2,(H2,33,35)(H2,34,42)(H,37,43).

What are the key properties of 5-N-[1-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-1,3-benzothiazole-2,5-dicarboxamide?

5-N-[1-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-1,3-benzothiazole-2,5-dicarboxamide has a molecular weight of 603.71 g/mol, XLogP of 4.17, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[1-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-1,3-benzothiazole-2,5-dicarboxamide is sourced from PubChem (CID 171496359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).