2-[1-[[5-[6-amino-5-(1,1-difluoroethyl)-3-pyridinyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]amino]ethylamino]-N-propan-2-ylbenzamide

C25H31F2N7OS — CID 162561996

About 2-[1-[[5-[6-amino-5-(1,1-difluoroethyl)-3-pyridinyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]amino]ethylamino]-N-propan-2-ylbenzamide

2-[1-[[5-[6-amino-5-(1,1-difluoroethyl)-3-pyridinyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]amino]ethylamino]-N-propan-2-ylbenzamide (PubChem CID 162561996) has the molecular formula C25H31F2N7OS and a molecular weight of 515.63 g/mol. Its IUPAC name is 2-[1-[[5-[6-amino-5-(1,1-difluoroethyl)-3-pyridinyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]amino]ethylamino]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 2-[1-[[5-[6-amino-5-(1,1-difluoroethyl)-3-pyridinyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]amino]ethylamino]-N-propan-2-ylbenzamide
• PubChem CID: 162561996
• Molecular Formula: C25H31F2N7OS
• Molecular Weight: 515.63 g/mol
• Exact Mass: 515.23
• IUPAC Name: 2-[1-[[5-[6-amino-5-(1,1-difluoroethyl)-3-pyridinyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]amino]ethylamino]-N-propan-2-ylbenzamide
• SMILES: CC(C)NC(=O)c1ccccc1NC(C)Nc1nc2c(s1)CN(c1cnc(N)c(C(C)(F)F)c1)CC2
• InChI: InChI=1S/C25H31F2N7OS/c1-14(2)30-23(35)17-7-5-6-8-19(17)31-15(3)32-24-33-20-9-10-34(13-21(20)36-24)16-11-18(25(4,26)27)22(28)29-12-16/h5-8,11-12,14-15,31H,9-10,13H2,1-4H3,(H2,28,29)(H,30,35)(H,32,33)
• InChIKey: BXUCXHXFJZTTRJ-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 108.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.63
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[5-[6-amino-5-(1,1-difluoroethyl)-3-pyridinyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]amino]ethylamino]-N-propan-2-ylbenzamide?

The IUPAC name of 2-[1-[[5-[6-amino-5-(1,1-difluoroethyl)-3-pyridinyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]amino]ethylamino]-N-propan-2-ylbenzamide (CID 162561996) is 2-[1-[[5-[6-amino-5-(1,1-difluoroethyl)-3-pyridinyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]amino]ethylamino]-N-propan-2-ylbenzamide.

What is the SMILES notation for 2-[1-[[5-[6-amino-5-(1,1-difluoroethyl)-3-pyridinyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]amino]ethylamino]-N-propan-2-ylbenzamide?

The canonical SMILES for 2-[1-[[5-[6-amino-5-(1,1-difluoroethyl)-3-pyridinyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]amino]ethylamino]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccccc1NC(C)Nc1nc2c(s1)CN(c1cnc(N)c(C(C)(F)F)c1)CC2.

What is the InChIKey of 2-[1-[[5-[6-amino-5-(1,1-difluoroethyl)-3-pyridinyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]amino]ethylamino]-N-propan-2-ylbenzamide?

The InChIKey is BXUCXHXFJZTTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N7OS/c1-14(2)30-23(35)17-7-5-6-8-19(17)31-15(3)32-24-33-20-9-10-34(13-21(20)36-24)16-11-18(25(4,26)27)22(28)29-12-16/h5-8,11-12,14-15,31H,9-10,13H2,1-4H3,(H2,28,29)(H,30,35)(H,32,33).

What are the key properties of 2-[1-[[5-[6-amino-5-(1,1-difluoroethyl)-3-pyridinyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]amino]ethylamino]-N-propan-2-ylbenzamide?

2-[1-[[5-[6-amino-5-(1,1-difluoroethyl)-3-pyridinyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]amino]ethylamino]-N-propan-2-ylbenzamide has a molecular weight of 515.63 g/mol, XLogP of 4.80, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[5-[6-amino-5-(1,1-difluoroethyl)-3-pyridinyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]amino]ethylamino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 162561996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).