(4S)-3-isocyano-4-methyl-4-[3-[2-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophen-2-amine

C27H35N9O2S — CID 168833499

About (4S)-3-isocyano-4-methyl-4-[3-[2-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophen-2-amine

(4S)-3-isocyano-4-methyl-4-[3-[2-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophen-2-amine (PubChem CID 168833499) has the molecular formula C27H35N9O2S and a molecular weight of 549.71 g/mol. Its IUPAC name is (4S)-3-isocyano-4-methyl-4-[3-[2-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophen-2-amine.

Molecular Properties

• Compound Name: (4S)-3-isocyano-4-methyl-4-[3-[2-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophen-2-amine
• PubChem CID: 168833499
• Molecular Formula: C27H35N9O2S
• Molecular Weight: 549.71 g/mol
• Exact Mass: 549.26
• IUPAC Name: (4S)-3-isocyano-4-methyl-4-[3-[2-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophen-2-amine
• SMILES: [C-]#[N+]c1c(N)sc2c1[C@@](C)(c1nc(-c3cc(N4CCNCC4)nc(O[C@@H](C)C4CCCN4C)n3)no1)CCC2
• InChI: InChI=1S/C27H35N9O2S/c1-16(18-7-6-12-35(18)4)37-26-31-17(15-20(32-26)36-13-10-30-11-14-36)24-33-25(38-34-24)27(2)9-5-8-19-21(27)22(29-3)23(28)39-19/h15-16,18,30H,5-14,28H2,1-2,4H3/t16-,18?,27-/m0/s1
• InChIKey: FDVFGSPEQZHHKT-LLHUXXEQSA-N
• XLogP: 3.63
• TPSA: 122.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.71
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-3-isocyano-4-methyl-4-[3-[2-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophen-2-amine?

The IUPAC name of (4S)-3-isocyano-4-methyl-4-[3-[2-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophen-2-amine (CID 168833499) is (4S)-3-isocyano-4-methyl-4-[3-[2-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophen-2-amine.

What is the SMILES notation for (4S)-3-isocyano-4-methyl-4-[3-[2-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophen-2-amine?

The canonical SMILES for (4S)-3-isocyano-4-methyl-4-[3-[2-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophen-2-amine is [C-]#[N+]c1c(N)sc2c1[C@@](C)(c1nc(-c3cc(N4CCNCC4)nc(O[C@@H](C)C4CCCN4C)n3)no1)CCC2.

What is the InChIKey of (4S)-3-isocyano-4-methyl-4-[3-[2-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophen-2-amine?

The InChIKey is FDVFGSPEQZHHKT-LLHUXXEQSA-N. The full InChI is InChI=1S/C27H35N9O2S/c1-16(18-7-6-12-35(18)4)37-26-31-17(15-20(32-26)36-13-10-30-11-14-36)24-33-25(38-34-24)27(2)9-5-8-19-21(27)22(29-3)23(28)39-19/h15-16,18,30H,5-14,28H2,1-2,4H3/t16-,18?,27-/m0/s1.

What are the key properties of (4S)-3-isocyano-4-methyl-4-[3-[2-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophen-2-amine?

(4S)-3-isocyano-4-methyl-4-[3-[2-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophen-2-amine has a molecular weight of 549.71 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-isocyano-4-methyl-4-[3-[2-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophen-2-amine is sourced from PubChem (CID 168833499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).