N-(3-aminopropyl)-N-[1-[5-[(4-fluorophenyl)methyl]-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl]propyl]-4-methylbenzamide;hydron;chloride

C27H31ClFN5O2S — CID 68818697

About N-(3-aminopropyl)-N-[1-[5-[(4-fluorophenyl)methyl]-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl]propyl]-4-methylbenzamide;hydron;chloride

N-(3-aminopropyl)-N-[1-[5-[(4-fluorophenyl)methyl]-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl]propyl]-4-methylbenzamide;hydron;chloride (PubChem CID 68818697) has the molecular formula C27H31ClFN5O2S and a molecular weight of 544.10 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[1-[5-[(4-fluorophenyl)methyl]-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl]propyl]-4-methylbenzamide;hydron;chloride.

Molecular Properties

• Compound Name: N-(3-aminopropyl)-N-[1-[5-[(4-fluorophenyl)methyl]-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl]propyl]-4-methylbenzamide;hydron;chloride
• PubChem CID: 68818697
• Molecular Formula: C27H31ClFN5O2S
• Molecular Weight: 544.10 g/mol
• Exact Mass: 543.19
• IUPAC Name: N-(3-aminopropyl)-N-[1-[5-[(4-fluorophenyl)methyl]-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl]propyl]-4-methylbenzamide;hydron;chloride
• SMILES: CCC(c1nc2snc(C)c2c(=O)n1Cc1ccc(F)cc1)N(CCCN)C(=O)c1ccc(C)cc1.[Cl-].[H+]
• InChI: InChI=1S/C27H30FN5O2S.ClH/c1-4-22(32(15-5-14-29)26(34)20-10-6-17(2)7-11-20)24-30-25-23(18(3)31-36-25)27(35)33(24)16-19-8-12-21(28)13-9-19;/h6-13,22H,4-5,14-16,29H2,1-3H3;1H
• InChIKey: ZZSZSWAGOCVKSH-UHFFFAOYSA-N
• XLogP: 1.72
• TPSA: 94.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.10
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[1-[5-[(4-fluorophenyl)methyl]-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl]propyl]-4-methylbenzamide;hydron;chloride?

The IUPAC name of N-(3-aminopropyl)-N-[1-[5-[(4-fluorophenyl)methyl]-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl]propyl]-4-methylbenzamide;hydron;chloride (CID 68818697) is N-(3-aminopropyl)-N-[1-[5-[(4-fluorophenyl)methyl]-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl]propyl]-4-methylbenzamide;hydron;chloride.

What is the SMILES notation for N-(3-aminopropyl)-N-[1-[5-[(4-fluorophenyl)methyl]-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl]propyl]-4-methylbenzamide;hydron;chloride?

The canonical SMILES for N-(3-aminopropyl)-N-[1-[5-[(4-fluorophenyl)methyl]-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl]propyl]-4-methylbenzamide;hydron;chloride is CCC(c1nc2snc(C)c2c(=O)n1Cc1ccc(F)cc1)N(CCCN)C(=O)c1ccc(C)cc1.[Cl-].[H+].

What is the InChIKey of N-(3-aminopropyl)-N-[1-[5-[(4-fluorophenyl)methyl]-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl]propyl]-4-methylbenzamide;hydron;chloride?

The InChIKey is ZZSZSWAGOCVKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O2S.ClH/c1-4-22(32(15-5-14-29)26(34)20-10-6-17(2)7-11-20)24-30-25-23(18(3)31-36-25)27(35)33(24)16-19-8-12-21(28)13-9-19;/h6-13,22H,4-5,14-16,29H2,1-3H3;1H.

What are the key properties of N-(3-aminopropyl)-N-[1-[5-[(4-fluorophenyl)methyl]-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl]propyl]-4-methylbenzamide;hydron;chloride?

N-(3-aminopropyl)-N-[1-[5-[(4-fluorophenyl)methyl]-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl]propyl]-4-methylbenzamide;hydron;chloride has a molecular weight of 544.10 g/mol, XLogP of 1.72, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-aminopropyl)-N-[1-[5-[(4-fluorophenyl)methyl]-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl]propyl]-4-methylbenzamide;hydron;chloride is sourced from PubChem (CID 68818697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).