(1S)-1'-[2-(2,3-dichlorophenyl)sulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine

C24H21Cl2N5S2 — CID 169100493

About (1S)-1'-[2-(2,3-dichlorophenyl)sulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine

(1S)-1'-[2-(2,3-dichlorophenyl)sulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine (PubChem CID 169100493) has the molecular formula C24H21Cl2N5S2 and a molecular weight of 514.51 g/mol. Its IUPAC name is (1S)-1'-[2-(2,3-dichlorophenyl)sulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine.

Molecular Properties

• Compound Name: (1S)-1'-[2-(2,3-dichlorophenyl)sulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
• PubChem CID: 169100493
• Molecular Formula: C24H21Cl2N5S2
• Molecular Weight: 514.51 g/mol
• Exact Mass: 513.06
• IUPAC Name: (1S)-1'-[2-(2,3-dichlorophenyl)sulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
• SMILES: N[C@@H]1c2ccccc2CC12CCN(c1ncc3sc(Sc4cccc(Cl)c4Cl)nc3n1)CC2
• InChI: InChI=1S/C24H21Cl2N5S2/c25-16-6-3-7-17(19(16)26)32-23-30-21-18(33-23)13-28-22(29-21)31-10-8-24(9-11-31)12-14-4-1-2-5-15(14)20(24)27/h1-7,13,20H,8-12,27H2/t20-/m1/s1
• InChIKey: KXRRTTPMSSLEEA-HXUWFJFHSA-N
• XLogP: 6.39
• TPSA: 67.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.51
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S)-1'-[2-(2,3-dichlorophenyl)sulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?

The IUPAC name of (1S)-1'-[2-(2,3-dichlorophenyl)sulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine (CID 169100493) is (1S)-1'-[2-(2,3-dichlorophenyl)sulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine.

What is the SMILES notation for (1S)-1'-[2-(2,3-dichlorophenyl)sulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?

The canonical SMILES for (1S)-1'-[2-(2,3-dichlorophenyl)sulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine is N[C@@H]1c2ccccc2CC12CCN(c1ncc3sc(Sc4cccc(Cl)c4Cl)nc3n1)CC2.

What is the InChIKey of (1S)-1'-[2-(2,3-dichlorophenyl)sulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?

The InChIKey is KXRRTTPMSSLEEA-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H21Cl2N5S2/c25-16-6-3-7-17(19(16)26)32-23-30-21-18(33-23)13-28-22(29-21)31-10-8-24(9-11-31)12-14-4-1-2-5-15(14)20(24)27/h1-7,13,20H,8-12,27H2/t20-/m1/s1.

What are the key properties of (1S)-1'-[2-(2,3-dichlorophenyl)sulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?

(1S)-1'-[2-(2,3-dichlorophenyl)sulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine has a molecular weight of 514.51 g/mol, XLogP of 6.39, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1'-[2-(2,3-dichlorophenyl)sulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine is sourced from PubChem (CID 169100493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).