1-[5-[1-[5-(cyclopropylmethoxy)-4-fluoro-1H-pyrrol-2-yl]ethylamino]sulfanylpentyl]imidazolidine-2,4-dione

C18H27FN4O3S — CID 162532038

IUPAC1-[5-[1-[5-(cyclopropylmethoxy)-4-fluoro-1H-pyrrol-2-yl]ethylamino]sulfanylpentyl]imidazolidine-2,4-dione
SMILESCC(NSCCCCCN1CC(=O)NC1=O)c1cc(F)c(OCC2CC2)[nH]1
InChIInChI=1S/C18H27FN4O3S/c1-12(15-9-14(19)17(20-15)26-11-13-5-6-13)22-27-8-4-2-3-7-23-10-16(24)21-18(23)25/h9,12-13,20,22H,2-8,10-11H2,1H3,(H,21,24,25)
InChIKeyPFNATPPLJCQEHU-UHFFFAOYSA-N
MW398.50 g/mol
LogP2.96
Rot. Bonds12

About 1-[5-[1-[5-(cyclopropylmethoxy)-4-fluoro-1H-pyrrol-2-yl]ethylamino]sulfanylpentyl]imidazolidine-2,4-dione

1-[5-[1-[5-(cyclopropylmethoxy)-4-fluoro-1H-pyrrol-2-yl]ethylamino]sulfanylpentyl]imidazolidine-2,4-dione (PubChem CID 162532038) has the molecular formula C18H27FN4O3S and a molecular weight of 398.50 g/mol. Its IUPAC name is 1-[5-[1-[5-(cyclopropylmethoxy)-4-fluoro-1H-pyrrol-2-yl]ethylamino]sulfanylpentyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name1-[5-[1-[5-(cyclopropylmethoxy)-4-fluoro-1H-pyrrol-2-yl]ethylamino]sulfanylpentyl]imidazolidine-2,4-dione
PubChem CID162532038
Molecular FormulaC18H27FN4O3S
Molecular Weight398.50 g/mol
Exact Mass398.18
IUPAC Name1-[5-[1-[5-(cyclopropylmethoxy)-4-fluoro-1H-pyrrol-2-yl]ethylamino]sulfanylpentyl]imidazolidine-2,4-dione
SMILESCC(NSCCCCCN1CC(=O)NC1=O)c1cc(F)c(OCC2CC2)[nH]1
InChIInChI=1S/C18H27FN4O3S/c1-12(15-9-14(19)17(20-15)26-11-13-5-6-13)22-27-8-4-2-3-7-23-10-16(24)21-18(23)25/h9,12-13,20,22H,2-8,10-11H2,1H3,(H,21,24,25)
InChIKeyPFNATPPLJCQEHU-UHFFFAOYSA-N
XLogP2.96
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.96
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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Related Compounds

N-[(1R)-1-[5-(cyclopropylmethoxy)-4-fluoro-1H-pyrrol-2-yl]ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide
CID 148944581
1-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]-4-iminoimidazolidin-2-one
CID 162532171
1-[5-[[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]amino]sulfanylpentyl]imidazolidine-2,4-dione
CID 145227574
4-cyclobutylidene-1-[5-[[(1S)-1-[3-(cyclopropylmethoxy)-5-fluorophenyl]ethyl]amino]sulfanylpentyl]imidazolidin-2-one
CID 146353313
1-[5-[2-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]hydrazinyl]pentyl]imidazolidine-2,4-dione
CID 142360249
2-amino-3-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]-4H-imidazole-5-thione
CID 162531995
N-[(1R)-1-[3-chloro-5-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide
CID 155370092
1-[5-[2-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]hydrazinyl]pentyl]imidazolidine-2,4-dione
CID 142360570
1-[5-[(2R)-2-[5-(cyclopropylmethoxy)-2-fluoro-4-methylphenyl]propyl]sulfonylpentyl]imidazolidine-2,4-dione
CID 157177623
5-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]imidazolidine-2,4-dione
CID 162532147
1-[5-[2-[4-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1-methylpiperidin-4-yl]hydrazinyl]pentyl]imidazolidine-2,4-dione
CID 142360581
1-[5-[2-[3-[3-(cyclopropylmethoxy)-4-fluorophenyl]azetidin-3-yl]hydrazinyl]pentyl]imidazolidine-2,4-dione
CID 142360872

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-[5-(cyclopropylmethoxy)-4-fluoro-1H-pyrrol-2-yl]ethylamino]sulfanylpentyl]imidazolidine-2,4-dione?
The IUPAC name of 1-[5-[1-[5-(cyclopropylmethoxy)-4-fluoro-1H-pyrrol-2-yl]ethylamino]sulfanylpentyl]imidazolidine-2,4-dione (CID 162532038) is 1-[5-[1-[5-(cyclopropylmethoxy)-4-fluoro-1H-pyrrol-2-yl]ethylamino]sulfanylpentyl]imidazolidine-2,4-dione.
What is the SMILES notation for 1-[5-[1-[5-(cyclopropylmethoxy)-4-fluoro-1H-pyrrol-2-yl]ethylamino]sulfanylpentyl]imidazolidine-2,4-dione?
The canonical SMILES for 1-[5-[1-[5-(cyclopropylmethoxy)-4-fluoro-1H-pyrrol-2-yl]ethylamino]sulfanylpentyl]imidazolidine-2,4-dione is CC(NSCCCCCN1CC(=O)NC1=O)c1cc(F)c(OCC2CC2)[nH]1.
What is the InChIKey of 1-[5-[1-[5-(cyclopropylmethoxy)-4-fluoro-1H-pyrrol-2-yl]ethylamino]sulfanylpentyl]imidazolidine-2,4-dione?
The InChIKey is PFNATPPLJCQEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN4O3S/c1-12(15-9-14(19)17(20-15)26-11-13-5-6-13)22-27-8-4-2-3-7-23-10-16(24)21-18(23)25/h9,12-13,20,22H,2-8,10-11H2,1H3,(H,21,24,25).
What are the key properties of 1-[5-[1-[5-(cyclopropylmethoxy)-4-fluoro-1H-pyrrol-2-yl]ethylamino]sulfanylpentyl]imidazolidine-2,4-dione?
1-[5-[1-[5-(cyclopropylmethoxy)-4-fluoro-1H-pyrrol-2-yl]ethylamino]sulfanylpentyl]imidazolidine-2,4-dione has a molecular weight of 398.50 g/mol, XLogP of 2.96, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-[5-(cyclopropylmethoxy)-4-fluoro-1H-pyrrol-2-yl]ethylamino]sulfanylpentyl]imidazolidine-2,4-dione is sourced from PubChem (CID 162532038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).