About 3-[[(3S)-azepan-3-yl]-carbamoylamino]-5-[2-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]ethynyl]thiophene-2-carboxamide
3-[[(3S)-azepan-3-yl]-carbamoylamino]-5-[2-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]ethynyl]thiophene-2-carboxamide (PubChem CID 154699176) has the molecular formula C23H31N7O4S2
and a molecular weight of 533.68 g/mol. Its IUPAC name is 3-[[(3S)-azepan-3-yl]-carbamoylamino]-5-[2-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]ethynyl]thiophene-2-carboxamide.
Molecular Properties
| Compound Name | 3-[[(3S)-azepan-3-yl]-carbamoylamino]-5-[2-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]ethynyl]thiophene-2-carboxamide |
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| PubChem CID | 154699176 |
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| Molecular Formula | C23H31N7O4S2 |
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| Molecular Weight | 533.68 g/mol |
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| Exact Mass | 533.19 |
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| IUPAC Name | 3-[[(3S)-azepan-3-yl]-carbamoylamino]-5-[2-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]ethynyl]thiophene-2-carboxamide |
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| SMILES | CS(=O)(=O)N1CCC(n2cc(C#Cc3cc(N(C(N)=O)[C@H]4CCCCNC4)c(C(N)=O)s3)cn2)CC1 |
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| InChI | InChI=1S/C23H31N7O4S2/c1-36(33,34)28-10-7-17(8-11-28)29-15-16(13-27-29)5-6-19-12-20(21(35-19)22(24)31)30(23(25)32)18-4-2-3-9-26-14-18/h12-13,15,17-18,26H,2-4,7-11,14H2,1H3,(H2,24,31)(H2,25,32)/t18-/m0/s1 |
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| InChIKey | MXAPGAJNWLFSKJ-SFHVURJKSA-N |
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| XLogP | 1.07 |
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| TPSA | 156.65 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 533.68 |
| LogP ≤ 5 | 1.07 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[[(3S)-azepan-3-yl]-carbamoylamino]-5-[2-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]ethynyl]thiophene-2-carboxamide?
The IUPAC name of 3-[[(3S)-azepan-3-yl]-carbamoylamino]-5-[2-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]ethynyl]thiophene-2-carboxamide (CID 154699176) is 3-[[(3S)-azepan-3-yl]-carbamoylamino]-5-[2-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]ethynyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-[[(3S)-azepan-3-yl]-carbamoylamino]-5-[2-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]ethynyl]thiophene-2-carboxamide?
The canonical SMILES for 3-[[(3S)-azepan-3-yl]-carbamoylamino]-5-[2-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]ethynyl]thiophene-2-carboxamide is CS(=O)(=O)N1CCC(n2cc(C#Cc3cc(N(C(N)=O)[C@H]4CCCCNC4)c(C(N)=O)s3)cn2)CC1.
What is the InChIKey of 3-[[(3S)-azepan-3-yl]-carbamoylamino]-5-[2-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]ethynyl]thiophene-2-carboxamide?
The InChIKey is MXAPGAJNWLFSKJ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H31N7O4S2/c1-36(33,34)28-10-7-17(8-11-28)29-15-16(13-27-29)5-6-19-12-20(21(35-19)22(24)31)30(23(25)32)18-4-2-3-9-26-14-18/h12-13,15,17-18,26H,2-4,7-11,14H2,1H3,(H2,24,31)(H2,25,32)/t18-/m0/s1.
What are the key properties of 3-[[(3S)-azepan-3-yl]-carbamoylamino]-5-[2-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]ethynyl]thiophene-2-carboxamide?
3-[[(3S)-azepan-3-yl]-carbamoylamino]-5-[2-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]ethynyl]thiophene-2-carboxamide has a molecular weight of 533.68 g/mol, XLogP of 1.07, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-azepan-3-yl]-carbamoylamino]-5-[2-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]ethynyl]thiophene-2-carboxamide is sourced from PubChem (CID 154699176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).