About (3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(2-pyrrolidin-1-ylethoxy)acetyl]piperidine-3-carboxamide
(3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(2-pyrrolidin-1-ylethoxy)acetyl]piperidine-3-carboxamide (PubChem CID 177213743) has the molecular formula C25H31N5O3S
and a molecular weight of 481.62 g/mol. Its IUPAC name is (3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(2-pyrrolidin-1-ylethoxy)acetyl]piperidine-3-carboxamide.
Molecular Properties
| Compound Name | (3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(2-pyrrolidin-1-ylethoxy)acetyl]piperidine-3-carboxamide |
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| PubChem CID | 177213743 |
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| Molecular Formula | C25H31N5O3S |
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| Molecular Weight | 481.62 g/mol |
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| Exact Mass | 481.21 |
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| IUPAC Name | (3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(2-pyrrolidin-1-ylethoxy)acetyl]piperidine-3-carboxamide |
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| SMILES | N#Cc1ccc(-c2csc(CNC(=O)[C@H]3CCCN(C(=O)COCCN4CCCC4)C3)n2)cc1 |
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| InChI | InChI=1S/C25H31N5O3S/c26-14-19-5-7-20(8-6-19)22-18-34-23(28-22)15-27-25(32)21-4-3-11-30(16-21)24(31)17-33-13-12-29-9-1-2-10-29/h5-8,18,21H,1-4,9-13,15-17H2,(H,27,32)/t21-/m0/s1 |
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| InChIKey | GCMGALNIDKYUIL-NRFANRHFSA-N |
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| XLogP | 2.65 |
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| TPSA | 98.56 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 481.62 |
| LogP ≤ 5 | 2.65 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(2-pyrrolidin-1-ylethoxy)acetyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(2-pyrrolidin-1-ylethoxy)acetyl]piperidine-3-carboxamide (CID 177213743) is (3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(2-pyrrolidin-1-ylethoxy)acetyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(2-pyrrolidin-1-ylethoxy)acetyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(2-pyrrolidin-1-ylethoxy)acetyl]piperidine-3-carboxamide is N#Cc1ccc(-c2csc(CNC(=O)[C@H]3CCCN(C(=O)COCCN4CCCC4)C3)n2)cc1.
What is the InChIKey of (3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(2-pyrrolidin-1-ylethoxy)acetyl]piperidine-3-carboxamide?
The InChIKey is GCMGALNIDKYUIL-NRFANRHFSA-N. The full InChI is InChI=1S/C25H31N5O3S/c26-14-19-5-7-20(8-6-19)22-18-34-23(28-22)15-27-25(32)21-4-3-11-30(16-21)24(31)17-33-13-12-29-9-1-2-10-29/h5-8,18,21H,1-4,9-13,15-17H2,(H,27,32)/t21-/m0/s1.
What are the key properties of (3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(2-pyrrolidin-1-ylethoxy)acetyl]piperidine-3-carboxamide?
(3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(2-pyrrolidin-1-ylethoxy)acetyl]piperidine-3-carboxamide has a molecular weight of 481.62 g/mol, XLogP of 2.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(2-pyrrolidin-1-ylethoxy)acetyl]piperidine-3-carboxamide is sourced from PubChem (CID 177213743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).