About N-[[3-(3-carbamothioylphenyl)-1-(1-methylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-2-azaspiro[3.3]heptane-6-carboxamide
N-[[3-(3-carbamothioylphenyl)-1-(1-methylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-2-azaspiro[3.3]heptane-6-carboxamide (PubChem CID 178117190) has the molecular formula C29H35N5O3S2
and a molecular weight of 565.77 g/mol. Its IUPAC name is N-[[3-(3-carbamothioylphenyl)-1-(1-methylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-2-azaspiro[3.3]heptane-6-carboxamide.
Molecular Properties
| Compound Name | N-[[3-(3-carbamothioylphenyl)-1-(1-methylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-2-azaspiro[3.3]heptane-6-carboxamide |
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| PubChem CID | 178117190 |
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| Molecular Formula | C29H35N5O3S2 |
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| Molecular Weight | 565.77 g/mol |
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| Exact Mass | 565.22 |
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| IUPAC Name | N-[[3-(3-carbamothioylphenyl)-1-(1-methylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-2-azaspiro[3.3]heptane-6-carboxamide |
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| SMILES | CS(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CNC(=O)C4CC5(CNC5)C4)cc32)CC1 |
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| InChI | InChI=1S/C29H35N5O3S2/c1-39(36,37)33-9-7-23(8-10-33)34-16-25(20-3-2-4-21(12-20)27(30)38)24-6-5-19(11-26(24)34)15-32-28(35)22-13-29(14-22)17-31-18-29/h2-6,11-12,16,22-23,31H,7-10,13-15,17-18H2,1H3,(H2,30,38)(H,32,35) |
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| InChIKey | NZVBNWDNRSDJFH-UHFFFAOYSA-N |
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| XLogP | 3.15 |
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| TPSA | 109.46 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 565.77 |
| LogP ≤ 5 | 3.15 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[3-(3-carbamothioylphenyl)-1-(1-methylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-2-azaspiro[3.3]heptane-6-carboxamide?
The IUPAC name of N-[[3-(3-carbamothioylphenyl)-1-(1-methylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-2-azaspiro[3.3]heptane-6-carboxamide (CID 178117190) is N-[[3-(3-carbamothioylphenyl)-1-(1-methylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-2-azaspiro[3.3]heptane-6-carboxamide.
What is the SMILES notation for N-[[3-(3-carbamothioylphenyl)-1-(1-methylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-2-azaspiro[3.3]heptane-6-carboxamide?
The canonical SMILES for N-[[3-(3-carbamothioylphenyl)-1-(1-methylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-2-azaspiro[3.3]heptane-6-carboxamide is CS(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CNC(=O)C4CC5(CNC5)C4)cc32)CC1.
What is the InChIKey of N-[[3-(3-carbamothioylphenyl)-1-(1-methylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-2-azaspiro[3.3]heptane-6-carboxamide?
The InChIKey is NZVBNWDNRSDJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O3S2/c1-39(36,37)33-9-7-23(8-10-33)34-16-25(20-3-2-4-21(12-20)27(30)38)24-6-5-19(11-26(24)34)15-32-28(35)22-13-29(14-22)17-31-18-29/h2-6,11-12,16,22-23,31H,7-10,13-15,17-18H2,1H3,(H2,30,38)(H,32,35).
What are the key properties of N-[[3-(3-carbamothioylphenyl)-1-(1-methylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-2-azaspiro[3.3]heptane-6-carboxamide?
N-[[3-(3-carbamothioylphenyl)-1-(1-methylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-2-azaspiro[3.3]heptane-6-carboxamide has a molecular weight of 565.77 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-carbamothioylphenyl)-1-(1-methylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-2-azaspiro[3.3]heptane-6-carboxamide is sourced from PubChem (CID 178117190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).