About 1-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylbutyl]-3-methylurea
1-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylbutyl]-3-methylurea (PubChem CID 129267111) has the molecular formula C30H34ClN3O3S
and a molecular weight of 552.14 g/mol. Its IUPAC name is 1-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylbutyl]-3-methylurea.
Molecular Properties
| Compound Name | 1-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylbutyl]-3-methylurea |
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| PubChem CID | 129267111 |
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| Molecular Formula | C30H34ClN3O3S |
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| Molecular Weight | 552.14 g/mol |
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| Exact Mass | 551.20 |
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| IUPAC Name | 1-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylbutyl]-3-methylurea |
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| SMILES | CNC(=O)NCCCCSc1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1 |
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| InChI | InChI=1S/C30H34ClN3O3S/c1-32-29(35)34-15-4-5-17-38-23-10-11-27(31)21(18-23)20-36-30(13-14-30)26-19-33-16-12-24(26)25-6-2-3-7-28(25)37-22-8-9-22/h2-3,6-7,10-12,16,18-19,22H,4-5,8-9,13-15,17,20H2,1H3,(H2,32,34,35) |
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| InChIKey | ZAODKNFXVHNODL-UHFFFAOYSA-N |
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| XLogP | 6.95 |
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| TPSA | 72.48 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 552.14 |
| LogP ≤ 5 | 6.95 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylbutyl]-3-methylurea?
The IUPAC name of 1-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylbutyl]-3-methylurea (CID 129267111) is 1-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylbutyl]-3-methylurea.
What is the SMILES notation for 1-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylbutyl]-3-methylurea?
The canonical SMILES for 1-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylbutyl]-3-methylurea is CNC(=O)NCCCCSc1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1.
What is the InChIKey of 1-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylbutyl]-3-methylurea?
The InChIKey is ZAODKNFXVHNODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN3O3S/c1-32-29(35)34-15-4-5-17-38-23-10-11-27(31)21(18-23)20-36-30(13-14-30)26-19-33-16-12-24(26)25-6-2-3-7-28(25)37-22-8-9-22/h2-3,6-7,10-12,16,18-19,22H,4-5,8-9,13-15,17,20H2,1H3,(H2,32,34,35).
What are the key properties of 1-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylbutyl]-3-methylurea?
1-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylbutyl]-3-methylurea has a molecular weight of 552.14 g/mol, XLogP of 6.95, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylbutyl]-3-methylurea is sourced from PubChem (CID 129267111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).