1-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylbutyl]-3-methylurea

C30H34ClN3O3S — CID 129267111

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
• PubChem CID: 129267111
• Molecular Formula: C30H34ClN3O3S
• Molecular Weight: 552.14 g/mol
• Exact Mass: 551.20
• IUPAC Name: 1-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylbutyl]-3-methylurea
• SMILES: CNC(=O)NCCCCSc1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
• 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)
• InChIKey: ZAODKNFXVHNODL-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 72.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
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'}

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).