N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-N-methyl-2-[4-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-7-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-amine

C22H22N8S2 — CID 162492745

About N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-N-methyl-2-[4-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-7-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-amine

N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-N-methyl-2-[4-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-7-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-amine (PubChem CID 162492745) has the molecular formula C22H22N8S2 and a molecular weight of 462.61 g/mol. Its IUPAC name is N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-N-methyl-2-[4-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-7-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-amine.

Molecular Properties

• Compound Name: N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-N-methyl-2-[4-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-7-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-amine
• PubChem CID: 162492745
• Molecular Formula: C22H22N8S2
• Molecular Weight: 462.61 g/mol
• Exact Mass: 462.14
• IUPAC Name: N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-N-methyl-2-[4-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-7-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-amine
• SMILES: CN(c1nc2sc(-c3ncc(-c4cn[nH]c4)c4cc[nH]c34)nc2s1)C1C[C@H]2CC[C@@H](C1)N2
• InChI: InChI=1S/C22H22N8S2/c1-30(14-6-12-2-3-13(7-14)27-12)22-29-21-20(32-22)28-19(31-21)18-17-15(4-5-23-17)16(10-24-18)11-8-25-26-9-11/h4-5,8-10,12-14,23,27H,2-3,6-7H2,1H3,(H,25,26)/t12-,13+,14?
• InChIKey: MZELCTJRPCLXPU-PBWFPOADSA-N
• XLogP: 4.41
• TPSA: 98.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.61
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-N-methyl-2-[4-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-7-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-amine?

The IUPAC name of N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-N-methyl-2-[4-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-7-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-amine (CID 162492745) is N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-N-methyl-2-[4-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-7-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-amine.

What is the SMILES notation for N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-N-methyl-2-[4-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-7-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-amine?

The canonical SMILES for N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-N-methyl-2-[4-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-7-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-amine is CN(c1nc2sc(-c3ncc(-c4cn[nH]c4)c4cc[nH]c34)nc2s1)C1C[C@H]2CC[C@@H](C1)N2.

What is the InChIKey of N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-N-methyl-2-[4-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-7-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-amine?

The InChIKey is MZELCTJRPCLXPU-PBWFPOADSA-N. The full InChI is InChI=1S/C22H22N8S2/c1-30(14-6-12-2-3-13(7-14)27-12)22-29-21-20(32-22)28-19(31-21)18-17-15(4-5-23-17)16(10-24-18)11-8-25-26-9-11/h4-5,8-10,12-14,23,27H,2-3,6-7H2,1H3,(H,25,26)/t12-,13+,14?.

What are the key properties of N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-N-methyl-2-[4-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-7-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-amine?

N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-N-methyl-2-[4-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-7-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-amine has a molecular weight of 462.61 g/mol, XLogP of 4.41, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-N-methyl-2-[4-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-7-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-amine is sourced from PubChem (CID 162492745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).