tert-butyl 4-[4-[8-imino-7-(4-isocyano-3-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]piperazine-1-carboxylate

C29H34N6O2S — CID 88849862

About tert-butyl 4-[4-[8-imino-7-(4-isocyano-3-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[8-imino-7-(4-isocyano-3-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]piperazine-1-carboxylate (PubChem CID 88849862) has the molecular formula C29H34N6O2S and a molecular weight of 530.70 g/mol. Its IUPAC name is tert-butyl 4-[4-[8-imino-7-(4-isocyano-3-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[8-imino-7-(4-isocyano-3-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]piperazine-1-carboxylate
• PubChem CID: 88849862
• Molecular Formula: C29H34N6O2S
• Molecular Weight: 530.70 g/mol
• Exact Mass: 530.25
• IUPAC Name: tert-butyl 4-[4-[8-imino-7-(4-isocyano-3-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]piperazine-1-carboxylate
• SMILES: [H]/N=C1/N(c2ccc([N+]#[C-])c(C)c2)C(=S)N(c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)C12CCC2
• InChI: InChI=1S/C29H34N6O2S/c1-20-19-23(11-12-24(20)31-5)34-25(30)29(13-6-14-29)35(26(34)38)22-9-7-21(8-10-22)32-15-17-33(18-16-32)27(36)37-28(2,3)4/h7-12,19,30H,6,13-18H2,1-4H3/b30-25+
• InChIKey: YIJXZDXZEGHTGK-QCWLDUFUSA-N
• XLogP: 6.11
• TPSA: 67.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.70
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[8-imino-7-(4-isocyano-3-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[8-imino-7-(4-isocyano-3-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]piperazine-1-carboxylate (CID 88849862) is tert-butyl 4-[4-[8-imino-7-(4-isocyano-3-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[8-imino-7-(4-isocyano-3-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[8-imino-7-(4-isocyano-3-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]piperazine-1-carboxylate is [H]/N=C1/N(c2ccc([N+]#[C-])c(C)c2)C(=S)N(c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)C12CCC2.

What is the InChIKey of tert-butyl 4-[4-[8-imino-7-(4-isocyano-3-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]piperazine-1-carboxylate?

The InChIKey is YIJXZDXZEGHTGK-QCWLDUFUSA-N. The full InChI is InChI=1S/C29H34N6O2S/c1-20-19-23(11-12-24(20)31-5)34-25(30)29(13-6-14-29)35(26(34)38)22-9-7-21(8-10-22)32-15-17-33(18-16-32)27(36)37-28(2,3)4/h7-12,19,30H,6,13-18H2,1-4H3/b30-25+.

What are the key properties of tert-butyl 4-[4-[8-imino-7-(4-isocyano-3-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]piperazine-1-carboxylate?

tert-butyl 4-[4-[8-imino-7-(4-isocyano-3-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 530.70 g/mol, XLogP of 6.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[8-imino-7-(4-isocyano-3-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 88849862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).