5-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]imidazolidine-2,4-dione

C20H28FN3O3S — CID 162532147

IUPAC5-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]imidazolidine-2,4-dione
SMILESCC(NSCCCCCC1NC(=O)NC1=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C20H28FN3O3S/c1-13(15-8-9-16(21)18(11-15)27-12-14-6-7-14)24-28-10-4-2-3-5-17-19(25)23-20(26)22-17/h8-9,11,13-14,17,24H,2-7,10,12H2,1H3,(H2,22,23,25,26)
InChIKeyBVQXXZPEFDIWKP-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.68
Rot. Bonds12

About 5-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]imidazolidine-2,4-dione

5-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]imidazolidine-2,4-dione (PubChem CID 162532147) has the molecular formula C20H28FN3O3S and a molecular weight of 409.53 g/mol. Its IUPAC name is 5-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]imidazolidine-2,4-dione
PubChem CID162532147
Molecular FormulaC20H28FN3O3S
Molecular Weight409.53 g/mol
Exact Mass409.18
IUPAC Name5-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]imidazolidine-2,4-dione
SMILESCC(NSCCCCCC1NC(=O)NC1=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C20H28FN3O3S/c1-13(15-8-9-16(21)18(11-15)27-12-14-6-7-14)24-28-10-4-2-3-5-17-19(25)23-20(26)22-17/h8-9,11,13-14,17,24H,2-7,10,12H2,1H3,(H2,22,23,25,26)
InChIKeyBVQXXZPEFDIWKP-UHFFFAOYSA-N
XLogP3.68
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', '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 5-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]imidazolidine-2,4-dione?
The IUPAC name of 5-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]imidazolidine-2,4-dione (CID 162532147) is 5-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]imidazolidine-2,4-dione?
The canonical SMILES for 5-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]imidazolidine-2,4-dione is CC(NSCCCCCC1NC(=O)NC1=O)c1ccc(F)c(OCC2CC2)c1.
What is the InChIKey of 5-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]imidazolidine-2,4-dione?
The InChIKey is BVQXXZPEFDIWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O3S/c1-13(15-8-9-16(21)18(11-15)27-12-14-6-7-14)24-28-10-4-2-3-5-17-19(25)23-20(26)22-17/h8-9,11,13-14,17,24H,2-7,10,12H2,1H3,(H2,22,23,25,26).
What are the key properties of 5-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]imidazolidine-2,4-dione?
5-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]imidazolidine-2,4-dione has a molecular weight of 409.53 g/mol, XLogP of 3.68, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]imidazolidine-2,4-dione is sourced from PubChem (CID 162532147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).