1-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]-4-iminoimidazolidin-2-one

C20H29FN4O2S — CID 162532171

IUPAC1-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]-4-iminoimidazolidin-2-one
SMILES[H]/N=C1\CN(CCCCCSNC(C)c2ccc(F)c(OCC3CC3)c2)C(=O)N1
InChIInChI=1S/C20H29FN4O2S/c1-14(16-7-8-17(21)18(11-16)27-13-15-5-6-15)24-28-10-4-2-3-9-25-12-19(22)23-20(25)26/h7-8,11,14-15,24H,2-6,9-10,12-13H2,1H3,(H2,22,23,26)
InChIKeySGAVMSPBKQAYEL-UHFFFAOYSA-N
MW408.54 g/mol
LogP4.09
Rot. Bonds12

About 1-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]-4-iminoimidazolidin-2-one

1-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]-4-iminoimidazolidin-2-one (PubChem CID 162532171) has the molecular formula C20H29FN4O2S and a molecular weight of 408.54 g/mol. Its IUPAC name is 1-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]-4-iminoimidazolidin-2-one.

Molecular Properties

Compound Name1-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]-4-iminoimidazolidin-2-one
PubChem CID162532171
Molecular FormulaC20H29FN4O2S
Molecular Weight408.54 g/mol
Exact Mass408.20
IUPAC Name1-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]-4-iminoimidazolidin-2-one
SMILES[H]/N=C1\CN(CCCCCSNC(C)c2ccc(F)c(OCC3CC3)c2)C(=O)N1
InChIInChI=1S/C20H29FN4O2S/c1-14(16-7-8-17(21)18(11-16)27-13-15-5-6-15)24-28-10-4-2-3-9-25-12-19(22)23-20(25)26/h7-8,11,14-15,24H,2-6,9-10,12-13H2,1H3,(H2,22,23,26)
InChIKeySGAVMSPBKQAYEL-UHFFFAOYSA-N
XLogP4.09
TPSA77.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]-4-iminoimidazolidin-2-one?
The IUPAC name of 1-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]-4-iminoimidazolidin-2-one (CID 162532171) is 1-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]-4-iminoimidazolidin-2-one.
What is the SMILES notation for 1-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]-4-iminoimidazolidin-2-one?
The canonical SMILES for 1-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]-4-iminoimidazolidin-2-one is [H]/N=C1\CN(CCCCCSNC(C)c2ccc(F)c(OCC3CC3)c2)C(=O)N1.
What is the InChIKey of 1-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]-4-iminoimidazolidin-2-one?
The InChIKey is SGAVMSPBKQAYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN4O2S/c1-14(16-7-8-17(21)18(11-16)27-13-15-5-6-15)24-28-10-4-2-3-9-25-12-19(22)23-20(25)26/h7-8,11,14-15,24H,2-6,9-10,12-13H2,1H3,(H2,22,23,26).
What are the key properties of 1-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]-4-iminoimidazolidin-2-one?
1-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]-4-iminoimidazolidin-2-one has a molecular weight of 408.54 g/mol, XLogP of 4.09, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]-4-iminoimidazolidin-2-one is sourced from PubChem (CID 162532171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).