4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-[(2S)-1-(4,4-difluoropiperidin-1-yl)propan-2-yl]oxy-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine

C29H30ClF4N7OS — CID 167161856

About 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-[(2S)-1-(4,4-difluoropiperidin-1-yl)propan-2-yl]oxy-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine

4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-[(2S)-1-(4,4-difluoropiperidin-1-yl)propan-2-yl]oxy-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (PubChem CID 167161856) has the molecular formula C29H30ClF4N7OS and a molecular weight of 636.12 g/mol. Its IUPAC name is 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-[(2S)-1-(4,4-difluoropiperidin-1-yl)propan-2-yl]oxy-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-[(2S)-1-(4,4-difluoropiperidin-1-yl)propan-2-yl]oxy-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
• PubChem CID: 167161856
• Molecular Formula: C29H30ClF4N7OS
• Molecular Weight: 636.12 g/mol
• Exact Mass: 635.19
• IUPAC Name: 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-[(2S)-1-(4,4-difluoropiperidin-1-yl)propan-2-yl]oxy-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
• SMILES: C[C@@H](CN1CCC(F)(F)CC1)Oc1nc(N2C3CCC2CNC3)c2cc(Cl)c(-c3ccc(F)c4sc(N)nc34)c(F)c2n1
• InChI: InChI=1S/C29H30ClF4N7OS/c1-14(13-40-8-6-29(33,34)7-9-40)42-28-38-23-18(26(39-28)41-15-2-3-16(41)12-36-11-15)10-19(30)21(22(23)32)17-4-5-20(31)25-24(17)37-27(35)43-25/h4-5,10,14-16,36H,2-3,6-9,11-13H2,1H3,(H2,35,37)/t14-,15?,16?/m0/s1
• InChIKey: IHOZWOGONAZBRB-FHERZECASA-N
• XLogP: 5.86
• TPSA: 92.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.12
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-[(2S)-1-(4,4-difluoropiperidin-1-yl)propan-2-yl]oxy-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

The IUPAC name of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-[(2S)-1-(4,4-difluoropiperidin-1-yl)propan-2-yl]oxy-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (CID 167161856) is 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-[(2S)-1-(4,4-difluoropiperidin-1-yl)propan-2-yl]oxy-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine.

What is the SMILES notation for 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-[(2S)-1-(4,4-difluoropiperidin-1-yl)propan-2-yl]oxy-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

The canonical SMILES for 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-[(2S)-1-(4,4-difluoropiperidin-1-yl)propan-2-yl]oxy-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is C[C@@H](CN1CCC(F)(F)CC1)Oc1nc(N2C3CCC2CNC3)c2cc(Cl)c(-c3ccc(F)c4sc(N)nc34)c(F)c2n1.

What is the InChIKey of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-[(2S)-1-(4,4-difluoropiperidin-1-yl)propan-2-yl]oxy-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

The InChIKey is IHOZWOGONAZBRB-FHERZECASA-N. The full InChI is InChI=1S/C29H30ClF4N7OS/c1-14(13-40-8-6-29(33,34)7-9-40)42-28-38-23-18(26(39-28)41-15-2-3-16(41)12-36-11-15)10-19(30)21(22(23)32)17-4-5-20(31)25-24(17)37-27(35)43-25/h4-5,10,14-16,36H,2-3,6-9,11-13H2,1H3,(H2,35,37)/t14-,15?,16?/m0/s1.

What are the key properties of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-[(2S)-1-(4,4-difluoropiperidin-1-yl)propan-2-yl]oxy-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-[(2S)-1-(4,4-difluoropiperidin-1-yl)propan-2-yl]oxy-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine has a molecular weight of 636.12 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-[(2S)-1-(4,4-difluoropiperidin-1-yl)propan-2-yl]oxy-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 167161856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).