About 1-[4-[5-(azetidin-1-ylmethyl)thiophen-2-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
1-[4-[5-(azetidin-1-ylmethyl)thiophen-2-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea (PubChem CID 11548077) has the molecular formula C27H34ClFN4OS
and a molecular weight of 517.11 g/mol. Its IUPAC name is 1-[4-[5-(azetidin-1-ylmethyl)thiophen-2-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea.
Molecular Properties
| Compound Name | 1-[4-[5-(azetidin-1-ylmethyl)thiophen-2-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea |
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| PubChem CID | 11548077 |
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| Molecular Formula | C27H34ClFN4OS |
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| Molecular Weight | 517.11 g/mol |
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| Exact Mass | 516.21 |
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| IUPAC Name | 1-[4-[5-(azetidin-1-ylmethyl)thiophen-2-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea |
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| SMILES | O=C(Nc1ccc(F)c(Cl)c1)N(CCN1CCCC1)C1CC=C(c2ccc(CN3CCC3)s2)CC1 |
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| InChI | InChI=1S/C27H34ClFN4OS/c28-24-18-21(6-10-25(24)29)30-27(34)33(17-16-31-12-1-2-13-31)22-7-4-20(5-8-22)26-11-9-23(35-26)19-32-14-3-15-32/h4,6,9-11,18,22H,1-3,5,7-8,12-17,19H2,(H,30,34) |
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| InChIKey | CUVIOMMLEAWUIB-UHFFFAOYSA-N |
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| XLogP | 6.31 |
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| TPSA | 38.82 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 517.11 |
| LogP ≤ 5 | 6.31 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Analyze 1-[4-[5-(azetidin-1-ylmethyl)thiophen-2-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[5-(azetidin-1-ylmethyl)thiophen-2-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 1-[4-[5-(azetidin-1-ylmethyl)thiophen-2-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea (CID 11548077) is 1-[4-[5-(azetidin-1-ylmethyl)thiophen-2-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 1-[4-[5-(azetidin-1-ylmethyl)thiophen-2-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 1-[4-[5-(azetidin-1-ylmethyl)thiophen-2-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea is O=C(Nc1ccc(F)c(Cl)c1)N(CCN1CCCC1)C1CC=C(c2ccc(CN3CCC3)s2)CC1.
What is the InChIKey of 1-[4-[5-(azetidin-1-ylmethyl)thiophen-2-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea?
The InChIKey is CUVIOMMLEAWUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClFN4OS/c28-24-18-21(6-10-25(24)29)30-27(34)33(17-16-31-12-1-2-13-31)22-7-4-20(5-8-22)26-11-9-23(35-26)19-32-14-3-15-32/h4,6,9-11,18,22H,1-3,5,7-8,12-17,19H2,(H,30,34).
What are the key properties of 1-[4-[5-(azetidin-1-ylmethyl)thiophen-2-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea?
1-[4-[5-(azetidin-1-ylmethyl)thiophen-2-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea has a molecular weight of 517.11 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(azetidin-1-ylmethyl)thiophen-2-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 11548077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).