3-(1,3-difluoropropan-2-ylamino)-N-[7-(5-methyl-1,3,4-thiadiazol-2-yl)quinazolin-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide

C22H25F2N7OS — CID 138604882

About 3-(1,3-difluoropropan-2-ylamino)-N-[7-(5-methyl-1,3,4-thiadiazol-2-yl)quinazolin-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide

3-(1,3-difluoropropan-2-ylamino)-N-[7-(5-methyl-1,3,4-thiadiazol-2-yl)quinazolin-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 138604882) has the molecular formula C22H25F2N7OS and a molecular weight of 473.55 g/mol. Its IUPAC name is 3-(1,3-difluoropropan-2-ylamino)-N-[7-(5-methyl-1,3,4-thiadiazol-2-yl)quinazolin-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

• Compound Name: 3-(1,3-difluoropropan-2-ylamino)-N-[7-(5-methyl-1,3,4-thiadiazol-2-yl)quinazolin-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide
• PubChem CID: 138604882
• Molecular Formula: C22H25F2N7OS
• Molecular Weight: 473.55 g/mol
• Exact Mass: 473.18
• IUPAC Name: 3-(1,3-difluoropropan-2-ylamino)-N-[7-(5-methyl-1,3,4-thiadiazol-2-yl)quinazolin-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide
• SMILES: Cc1nnc(-c2ccc3cnc(NC(=O)N4C5CCC4CC(NC(CF)CF)C5)nc3c2)s1
• InChI: InChI=1S/C22H25F2N7OS/c1-12-29-30-20(33-12)13-2-3-14-11-25-21(27-19(14)6-13)28-22(32)31-17-4-5-18(31)8-15(7-17)26-16(9-23)10-24/h2-3,6,11,15-18,26H,4-5,7-10H2,1H3,(H,25,27,28,32)
• InChIKey: DNGKNOGWGMHCOM-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 95.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.55
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-difluoropropan-2-ylamino)-N-[7-(5-methyl-1,3,4-thiadiazol-2-yl)quinazolin-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide?

The IUPAC name of 3-(1,3-difluoropropan-2-ylamino)-N-[7-(5-methyl-1,3,4-thiadiazol-2-yl)quinazolin-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide (CID 138604882) is 3-(1,3-difluoropropan-2-ylamino)-N-[7-(5-methyl-1,3,4-thiadiazol-2-yl)quinazolin-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide.

What is the SMILES notation for 3-(1,3-difluoropropan-2-ylamino)-N-[7-(5-methyl-1,3,4-thiadiazol-2-yl)quinazolin-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide?

The canonical SMILES for 3-(1,3-difluoropropan-2-ylamino)-N-[7-(5-methyl-1,3,4-thiadiazol-2-yl)quinazolin-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide is Cc1nnc(-c2ccc3cnc(NC(=O)N4C5CCC4CC(NC(CF)CF)C5)nc3c2)s1.

What is the InChIKey of 3-(1,3-difluoropropan-2-ylamino)-N-[7-(5-methyl-1,3,4-thiadiazol-2-yl)quinazolin-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide?

The InChIKey is DNGKNOGWGMHCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N7OS/c1-12-29-30-20(33-12)13-2-3-14-11-25-21(27-19(14)6-13)28-22(32)31-17-4-5-18(31)8-15(7-17)26-16(9-23)10-24/h2-3,6,11,15-18,26H,4-5,7-10H2,1H3,(H,25,27,28,32).

What are the key properties of 3-(1,3-difluoropropan-2-ylamino)-N-[7-(5-methyl-1,3,4-thiadiazol-2-yl)quinazolin-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide?

3-(1,3-difluoropropan-2-ylamino)-N-[7-(5-methyl-1,3,4-thiadiazol-2-yl)quinazolin-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 473.55 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-difluoropropan-2-ylamino)-N-[7-(5-methyl-1,3,4-thiadiazol-2-yl)quinazolin-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 138604882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).