About pyridin-3-ylmethyl N-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(methylamino)-2-oxoethyl]carbamate
pyridin-3-ylmethyl N-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(methylamino)-2-oxoethyl]carbamate (PubChem CID 24753853) has the molecular formula C27H25N5O4S
and a molecular weight of 515.60 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(methylamino)-2-oxoethyl]carbamate.
Molecular Properties
| Compound Name | pyridin-3-ylmethyl N-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(methylamino)-2-oxoethyl]carbamate |
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| PubChem CID | 24753853 |
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| Molecular Formula | C27H25N5O4S |
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| Molecular Weight | 515.60 g/mol |
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| Exact Mass | 515.16 |
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| IUPAC Name | pyridin-3-ylmethyl N-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(methylamino)-2-oxoethyl]carbamate |
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| SMILES | CNC(=O)C(NC(=O)OCc1cccnc1)c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1 |
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| InChI | InChI=1S/C27H25N5O4S/c1-29-26(34)24(32-27(35)36-16-17-4-2-12-30-15-17)18-6-8-19(9-7-18)25(33)31-22-14-20(10-11-21(22)28)23-5-3-13-37-23/h2-15,24H,16,28H2,1H3,(H,29,34)(H,31,33)(H,32,35) |
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| InChIKey | KQQOEMAREGVOGB-UHFFFAOYSA-N |
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| XLogP | 4.36 |
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| TPSA | 135.44 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 515.60 |
| LogP ≤ 5 | 4.36 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of pyridin-3-ylmethyl N-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(methylamino)-2-oxoethyl]carbamate?
The IUPAC name of pyridin-3-ylmethyl N-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(methylamino)-2-oxoethyl]carbamate (CID 24753853) is pyridin-3-ylmethyl N-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(methylamino)-2-oxoethyl]carbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(methylamino)-2-oxoethyl]carbamate?
The canonical SMILES for pyridin-3-ylmethyl N-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(methylamino)-2-oxoethyl]carbamate is CNC(=O)C(NC(=O)OCc1cccnc1)c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1.
What is the InChIKey of pyridin-3-ylmethyl N-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(methylamino)-2-oxoethyl]carbamate?
The InChIKey is KQQOEMAREGVOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O4S/c1-29-26(34)24(32-27(35)36-16-17-4-2-12-30-15-17)18-6-8-19(9-7-18)25(33)31-22-14-20(10-11-21(22)28)23-5-3-13-37-23/h2-15,24H,16,28H2,1H3,(H,29,34)(H,31,33)(H,32,35).
What are the key properties of pyridin-3-ylmethyl N-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(methylamino)-2-oxoethyl]carbamate?
pyridin-3-ylmethyl N-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(methylamino)-2-oxoethyl]carbamate has a molecular weight of 515.60 g/mol, XLogP of 4.36, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl N-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(methylamino)-2-oxoethyl]carbamate is sourced from PubChem (CID 24753853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).