tert-butyl-[[2-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-4-ylidene]amino]-oxidosulfanium

C20H31N3O3S2 — CID 174004875

About tert-butyl-[[2-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-4-ylidene]amino]-oxidosulfanium

tert-butyl-[[2-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-4-ylidene]amino]-oxidosulfanium (PubChem CID 174004875) has the molecular formula C20H31N3O3S2 and a molecular weight of 425.62 g/mol. Its IUPAC name is tert-butyl-[[2-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-4-ylidene]amino]-oxidosulfanium.

Molecular Properties

• Compound Name: tert-butyl-[[2-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-4-ylidene]amino]-oxidosulfanium
• PubChem CID: 174004875
• Molecular Formula: C20H31N3O3S2
• Molecular Weight: 425.62 g/mol
• Exact Mass: 425.18
• IUPAC Name: tert-butyl-[[2-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-4-ylidene]amino]-oxidosulfanium
• SMILES: Cc1nc2c(s1)CC1(CCN(C(=O)OC(C)(C)C)CC1)C2=N[S+]([O-])C(C)(C)C
• InChI: InChI=1S/C20H31N3O3S2/c1-13-21-15-14(27-13)12-20(16(15)22-28(25)19(5,6)7)8-10-23(11-9-20)17(24)26-18(2,3)4/h8-12H2,1-7H3
• InChIKey: UANINGCVLCAUOO-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 77.85 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.62
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[2-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-4-ylidene]amino]-oxidosulfanium?

The IUPAC name of tert-butyl-[[2-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-4-ylidene]amino]-oxidosulfanium (CID 174004875) is tert-butyl-[[2-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-4-ylidene]amino]-oxidosulfanium.

What is the SMILES notation for tert-butyl-[[2-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-4-ylidene]amino]-oxidosulfanium?

The canonical SMILES for tert-butyl-[[2-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-4-ylidene]amino]-oxidosulfanium is Cc1nc2c(s1)CC1(CCN(C(=O)OC(C)(C)C)CC1)C2=N[S+]([O-])C(C)(C)C.

What is the InChIKey of tert-butyl-[[2-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-4-ylidene]amino]-oxidosulfanium?

The InChIKey is UANINGCVLCAUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S2/c1-13-21-15-14(27-13)12-20(16(15)22-28(25)19(5,6)7)8-10-23(11-9-20)17(24)26-18(2,3)4/h8-12H2,1-7H3.

What are the key properties of tert-butyl-[[2-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-4-ylidene]amino]-oxidosulfanium?

tert-butyl-[[2-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-4-ylidene]amino]-oxidosulfanium has a molecular weight of 425.62 g/mol, XLogP of 4.28, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[[2-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-4-ylidene]amino]-oxidosulfanium is sourced from PubChem (CID 174004875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).