(4S)-2-amino-4-[3-[4-(6-cyclopropyl-6-hydroxy-1,4-oxazepan-4-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

C30H38FN9O4S — CID 176714316

About (4S)-2-amino-4-[3-[4-(6-cyclopropyl-6-hydroxy-1,4-oxazepan-4-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

(4S)-2-amino-4-[3-[4-(6-cyclopropyl-6-hydroxy-1,4-oxazepan-4-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (PubChem CID 176714316) has the molecular formula C30H38FN9O4S and a molecular weight of 639.76 g/mol. Its IUPAC name is (4S)-2-amino-4-[3-[4-(6-cyclopropyl-6-hydroxy-1,4-oxazepan-4-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: (4S)-2-amino-4-[3-[4-(6-cyclopropyl-6-hydroxy-1,4-oxazepan-4-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
• PubChem CID: 176714316
• Molecular Formula: C30H38FN9O4S
• Molecular Weight: 639.76 g/mol
• Exact Mass: 639.28
• IUPAC Name: (4S)-2-amino-4-[3-[4-(6-cyclopropyl-6-hydroxy-1,4-oxazepan-4-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
• SMILES: C[C@H](Oc1nc(-c2noc([C@@]3(C)CCCc4sc(N)c(C#N)c43)n2)nc(N2CCOCC(O)(C3CC3)C2)n1)[C@@H]1C[C@@H](F)CN1C
• InChI: InChI=1S/C30H38FN9O4S/c1-16(20-11-18(31)13-39(20)3)43-28-36-24(35-27(37-28)40-9-10-42-15-30(41,14-40)17-6-7-17)25-34-26(44-38-25)29(2)8-4-5-21-22(29)19(12-32)23(33)45-21/h16-18,20,41H,4-11,13-15,33H2,1-3H3/t16-,18+,20-,29-,30?/m0/s1
• InChIKey: RKNPTTWUONBJOS-XEWRWJOCSA-N
• XLogP: 2.87
• TPSA: 172.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.76
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-[3-[4-(6-cyclopropyl-6-hydroxy-1,4-oxazepan-4-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?

The IUPAC name of (4S)-2-amino-4-[3-[4-(6-cyclopropyl-6-hydroxy-1,4-oxazepan-4-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (CID 176714316) is (4S)-2-amino-4-[3-[4-(6-cyclopropyl-6-hydroxy-1,4-oxazepan-4-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for (4S)-2-amino-4-[3-[4-(6-cyclopropyl-6-hydroxy-1,4-oxazepan-4-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?

The canonical SMILES for (4S)-2-amino-4-[3-[4-(6-cyclopropyl-6-hydroxy-1,4-oxazepan-4-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is C[C@H](Oc1nc(-c2noc([C@@]3(C)CCCc4sc(N)c(C#N)c43)n2)nc(N2CCOCC(O)(C3CC3)C2)n1)[C@@H]1C[C@@H](F)CN1C.

What is the InChIKey of (4S)-2-amino-4-[3-[4-(6-cyclopropyl-6-hydroxy-1,4-oxazepan-4-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?

The InChIKey is RKNPTTWUONBJOS-XEWRWJOCSA-N. The full InChI is InChI=1S/C30H38FN9O4S/c1-16(20-11-18(31)13-39(20)3)43-28-36-24(35-27(37-28)40-9-10-42-15-30(41,14-40)17-6-7-17)25-34-26(44-38-25)29(2)8-4-5-21-22(29)19(12-32)23(33)45-21/h16-18,20,41H,4-11,13-15,33H2,1-3H3/t16-,18+,20-,29-,30?/m0/s1.

What are the key properties of (4S)-2-amino-4-[3-[4-(6-cyclopropyl-6-hydroxy-1,4-oxazepan-4-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?

(4S)-2-amino-4-[3-[4-(6-cyclopropyl-6-hydroxy-1,4-oxazepan-4-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile has a molecular weight of 639.76 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-amino-4-[3-[4-(6-cyclopropyl-6-hydroxy-1,4-oxazepan-4-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 176714316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).