About 1-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide
1-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide (PubChem CID 3235808) has the molecular formula C23H31N5O4S
and a molecular weight of 473.60 g/mol. Its IUPAC name is 1-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide.
Molecular Properties
| Compound Name | 1-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide |
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| PubChem CID | 3235808 |
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| Molecular Formula | C23H31N5O4S |
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| Molecular Weight | 473.60 g/mol |
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| Exact Mass | 473.21 |
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| IUPAC Name | 1-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide |
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| SMILES | COCCn1c(=S)[nH]c2cc(C(=O)N3CCC(C(N)=O)(N4CCCCC4)CC3)ccc2c1=O |
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| InChI | InChI=1S/C23H31N5O4S/c1-32-14-13-28-20(30)17-6-5-16(15-18(17)25-22(28)33)19(29)26-11-7-23(8-12-26,21(24)31)27-9-3-2-4-10-27/h5-6,15H,2-4,7-14H2,1H3,(H2,24,31)(H,25,33) |
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| InChIKey | BSEYKKTYFFAXHR-UHFFFAOYSA-N |
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| XLogP | 1.65 |
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| TPSA | 113.66 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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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 | 473.60 |
| LogP ≤ 5 | 1.65 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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 1-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
The IUPAC name of 1-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide (CID 3235808) is 1-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
The canonical SMILES for 1-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide is COCCn1c(=S)[nH]c2cc(C(=O)N3CCC(C(N)=O)(N4CCCCC4)CC3)ccc2c1=O.
What is the InChIKey of 1-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
The InChIKey is BSEYKKTYFFAXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O4S/c1-32-14-13-28-20(30)17-6-5-16(15-18(17)25-22(28)33)19(29)26-11-7-23(8-12-26,21(24)31)27-9-3-2-4-10-27/h5-6,15H,2-4,7-14H2,1H3,(H2,24,31)(H,25,33).
What are the key properties of 1-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
1-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide has a molecular weight of 473.60 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide is sourced from PubChem (CID 3235808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).