6-[5-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanyl-7-chloro-3a,7a-dihydro-3H-1,3-benzoxazol-2-one

C25H23ClN6O3S — CID 167294691

About 6-[5-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanyl-7-chloro-3a,7a-dihydro-3H-1,3-benzoxazol-2-one

6-[5-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanyl-7-chloro-3a,7a-dihydro-3H-1,3-benzoxazol-2-one (PubChem CID 167294691) has the molecular formula C25H23ClN6O3S and a molecular weight of 523.02 g/mol. Its IUPAC name is 6-[5-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanyl-7-chloro-3a,7a-dihydro-3H-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 6-[5-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanyl-7-chloro-3a,7a-dihydro-3H-1,3-benzoxazol-2-one
• PubChem CID: 167294691
• Molecular Formula: C25H23ClN6O3S
• Molecular Weight: 523.02 g/mol
• Exact Mass: 522.12
• IUPAC Name: 6-[5-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanyl-7-chloro-3a,7a-dihydro-3H-1,3-benzoxazol-2-one
• SMILES: N[C@@H]1c2ccccc2OC12CCN(c1ncc(SC3=C(Cl)C4OC(=O)NC4C=C3)c3nccn13)CC2
• InChI: InChI=1S/C25H23ClN6O3S/c26-19-17(6-5-15-20(19)34-24(33)30-15)36-18-13-29-23(32-12-9-28-22(18)32)31-10-7-25(8-11-31)21(27)14-3-1-2-4-16(14)35-25/h1-6,9,12-13,15,20-21H,7-8,10-11,27H2,(H,30,33)/t15?,20?,21-/m1/s1
• InChIKey: RDWGBTQZJLXJTE-KUTOWUBSSA-N
• XLogP: 3.75
• TPSA: 107.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.02
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanyl-7-chloro-3a,7a-dihydro-3H-1,3-benzoxazol-2-one?

The IUPAC name of 6-[5-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanyl-7-chloro-3a,7a-dihydro-3H-1,3-benzoxazol-2-one (CID 167294691) is 6-[5-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanyl-7-chloro-3a,7a-dihydro-3H-1,3-benzoxazol-2-one.

What is the SMILES notation for 6-[5-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanyl-7-chloro-3a,7a-dihydro-3H-1,3-benzoxazol-2-one?

The canonical SMILES for 6-[5-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanyl-7-chloro-3a,7a-dihydro-3H-1,3-benzoxazol-2-one is N[C@@H]1c2ccccc2OC12CCN(c1ncc(SC3=C(Cl)C4OC(=O)NC4C=C3)c3nccn13)CC2.

What is the InChIKey of 6-[5-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanyl-7-chloro-3a,7a-dihydro-3H-1,3-benzoxazol-2-one?

The InChIKey is RDWGBTQZJLXJTE-KUTOWUBSSA-N. The full InChI is InChI=1S/C25H23ClN6O3S/c26-19-17(6-5-15-20(19)34-24(33)30-15)36-18-13-29-23(32-12-9-28-22(18)32)31-10-7-25(8-11-31)21(27)14-3-1-2-4-16(14)35-25/h1-6,9,12-13,15,20-21H,7-8,10-11,27H2,(H,30,33)/t15?,20?,21-/m1/s1.

What are the key properties of 6-[5-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanyl-7-chloro-3a,7a-dihydro-3H-1,3-benzoxazol-2-one?

6-[5-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanyl-7-chloro-3a,7a-dihydro-3H-1,3-benzoxazol-2-one has a molecular weight of 523.02 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanyl-7-chloro-3a,7a-dihydro-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 167294691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).