About 5-[2-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]ethynyl]-3-[[(3S)-azepan-3-yl]-carbamoylamino]thiophene-2-carboxamide
5-[2-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]ethynyl]-3-[[(3S)-azepan-3-yl]-carbamoylamino]thiophene-2-carboxamide (PubChem CID 154699175) has the molecular formula C24H31N7O3S
and a molecular weight of 497.63 g/mol. Its IUPAC name is 5-[2-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]ethynyl]-3-[[(3S)-azepan-3-yl]-carbamoylamino]thiophene-2-carboxamide.
Molecular Properties
| Compound Name | 5-[2-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]ethynyl]-3-[[(3S)-azepan-3-yl]-carbamoylamino]thiophene-2-carboxamide |
|---|
| PubChem CID | 154699175 |
|---|
| Molecular Formula | C24H31N7O3S |
|---|
| Molecular Weight | 497.63 g/mol |
|---|
| Exact Mass | 497.22 |
|---|
| IUPAC Name | 5-[2-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]ethynyl]-3-[[(3S)-azepan-3-yl]-carbamoylamino]thiophene-2-carboxamide |
|---|
| SMILES | CC(=O)N1CCC(n2cc(C#Cc3cc(N(C(N)=O)[C@H]4CCCCNC4)c(C(N)=O)s3)cn2)CC1 |
|---|
| InChI | InChI=1S/C24H31N7O3S/c1-16(32)29-10-7-18(8-11-29)30-15-17(13-28-30)5-6-20-12-21(22(35-20)23(25)33)31(24(26)34)19-4-2-3-9-27-14-19/h12-13,15,18-19,27H,2-4,7-11,14H2,1H3,(H2,25,33)(H2,26,34)/t19-/m0/s1 |
|---|
| InChIKey | BNVIPPKQEOXRHK-IBGZPJMESA-N |
|---|
| XLogP | 1.65 |
|---|
| TPSA | 139.58 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 497.63 |
| LogP ≤ 5 | 1.65 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Analyze 5-[2-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]ethynyl]-3-[[(3S)-azepan-3-yl]-carbamoylamino]thiophene-2-carboxamide with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 5-[2-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]ethynyl]-3-[[(3S)-azepan-3-yl]-carbamoylamino]thiophene-2-carboxamide?
The IUPAC name of 5-[2-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]ethynyl]-3-[[(3S)-azepan-3-yl]-carbamoylamino]thiophene-2-carboxamide (CID 154699175) is 5-[2-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]ethynyl]-3-[[(3S)-azepan-3-yl]-carbamoylamino]thiophene-2-carboxamide.
What is the SMILES notation for 5-[2-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]ethynyl]-3-[[(3S)-azepan-3-yl]-carbamoylamino]thiophene-2-carboxamide?
The canonical SMILES for 5-[2-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]ethynyl]-3-[[(3S)-azepan-3-yl]-carbamoylamino]thiophene-2-carboxamide is CC(=O)N1CCC(n2cc(C#Cc3cc(N(C(N)=O)[C@H]4CCCCNC4)c(C(N)=O)s3)cn2)CC1.
What is the InChIKey of 5-[2-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]ethynyl]-3-[[(3S)-azepan-3-yl]-carbamoylamino]thiophene-2-carboxamide?
The InChIKey is BNVIPPKQEOXRHK-IBGZPJMESA-N. The full InChI is InChI=1S/C24H31N7O3S/c1-16(32)29-10-7-18(8-11-29)30-15-17(13-28-30)5-6-20-12-21(22(35-20)23(25)33)31(24(26)34)19-4-2-3-9-27-14-19/h12-13,15,18-19,27H,2-4,7-11,14H2,1H3,(H2,25,33)(H2,26,34)/t19-/m0/s1.
What are the key properties of 5-[2-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]ethynyl]-3-[[(3S)-azepan-3-yl]-carbamoylamino]thiophene-2-carboxamide?
5-[2-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]ethynyl]-3-[[(3S)-azepan-3-yl]-carbamoylamino]thiophene-2-carboxamide has a molecular weight of 497.63 g/mol, XLogP of 1.65, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]ethynyl]-3-[[(3S)-azepan-3-yl]-carbamoylamino]thiophene-2-carboxamide is sourced from PubChem (CID 154699175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).