N-[(2S)-1-[3-[(7-chloro-5-fluoro-2-propan-2-yl-1,3-benzothiazol-6-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide

C20H26ClFN2O3S — CID 122497421

About N-[(2S)-1-[3-[(7-chloro-5-fluoro-2-propan-2-yl-1,3-benzothiazol-6-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide

N-[(2S)-1-[3-[(7-chloro-5-fluoro-2-propan-2-yl-1,3-benzothiazol-6-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (PubChem CID 122497421) has the molecular formula C20H26ClFN2O3S and a molecular weight of 428.96 g/mol. Its IUPAC name is N-[(2S)-1-[3-[(7-chloro-5-fluoro-2-propan-2-yl-1,3-benzothiazol-6-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[3-[(7-chloro-5-fluoro-2-propan-2-yl-1,3-benzothiazol-6-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
• PubChem CID: 122497421
• Molecular Formula: C20H26ClFN2O3S
• Molecular Weight: 428.96 g/mol
• Exact Mass: 428.13
• IUPAC Name: N-[(2S)-1-[3-[(7-chloro-5-fluoro-2-propan-2-yl-1,3-benzothiazol-6-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
• SMILES: CC(=O)N[C@@H](C)COC1CC(COc2c(F)cc3nc(C(C)C)sc3c2Cl)C1
• InChI: InChI=1S/C20H26ClFN2O3S/c1-10(2)20-24-16-7-15(22)18(17(21)19(16)28-20)27-9-13-5-14(6-13)26-8-11(3)23-12(4)25/h7,10-11,13-14H,5-6,8-9H2,1-4H3,(H,23,25)/t11-,13?,14?/m0/s1
• InChIKey: NGQOUQSBUXMMER-XGNXJENSSA-N
• XLogP: 4.91
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.96
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-[(7-chloro-5-fluoro-2-propan-2-yl-1,3-benzothiazol-6-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?

The IUPAC name of N-[(2S)-1-[3-[(7-chloro-5-fluoro-2-propan-2-yl-1,3-benzothiazol-6-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (CID 122497421) is N-[(2S)-1-[3-[(7-chloro-5-fluoro-2-propan-2-yl-1,3-benzothiazol-6-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.

What is the SMILES notation for N-[(2S)-1-[3-[(7-chloro-5-fluoro-2-propan-2-yl-1,3-benzothiazol-6-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?

The canonical SMILES for N-[(2S)-1-[3-[(7-chloro-5-fluoro-2-propan-2-yl-1,3-benzothiazol-6-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CC(COc2c(F)cc3nc(C(C)C)sc3c2Cl)C1.

What is the InChIKey of N-[(2S)-1-[3-[(7-chloro-5-fluoro-2-propan-2-yl-1,3-benzothiazol-6-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?

The InChIKey is NGQOUQSBUXMMER-XGNXJENSSA-N. The full InChI is InChI=1S/C20H26ClFN2O3S/c1-10(2)20-24-16-7-15(22)18(17(21)19(16)28-20)27-9-13-5-14(6-13)26-8-11(3)23-12(4)25/h7,10-11,13-14H,5-6,8-9H2,1-4H3,(H,23,25)/t11-,13?,14?/m0/s1.

What are the key properties of N-[(2S)-1-[3-[(7-chloro-5-fluoro-2-propan-2-yl-1,3-benzothiazol-6-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?

N-[(2S)-1-[3-[(7-chloro-5-fluoro-2-propan-2-yl-1,3-benzothiazol-6-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide has a molecular weight of 428.96 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[3-[(7-chloro-5-fluoro-2-propan-2-yl-1,3-benzothiazol-6-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).