2-[5-[[(1S)-1-[3-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]amino]sulfanylpentylamino]acetamide

C19H30FN3O2S — CID 135198034

IUPAC2-[5-[[(1S)-1-[3-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]amino]sulfanylpentylamino]acetamide
SMILESC[C@H](NSCCCCCNCC(N)=O)c1cccc(OCC2CC2)c1F
InChIInChI=1S/C19H30FN3O2S/c1-14(23-26-11-4-2-3-10-22-12-18(21)24)16-6-5-7-17(19(16)20)25-13-15-8-9-15/h5-7,14-15,22-23H,2-4,8-13H2,1H3,(H2,21,24)/t14-/m0/s1
InChIKeyILBNPBQMGQMSLJ-AWEZNQCLSA-N
MW383.53 g/mol
LogP3.16
Rot. Bonds14

About 2-[5-[[(1S)-1-[3-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]amino]sulfanylpentylamino]acetamide

2-[5-[[(1S)-1-[3-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]amino]sulfanylpentylamino]acetamide (PubChem CID 135198034) has the molecular formula C19H30FN3O2S and a molecular weight of 383.53 g/mol. Its IUPAC name is 2-[5-[[(1S)-1-[3-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]amino]sulfanylpentylamino]acetamide.

Molecular Properties

Compound Name2-[5-[[(1S)-1-[3-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]amino]sulfanylpentylamino]acetamide
PubChem CID135198034
Molecular FormulaC19H30FN3O2S
Molecular Weight383.53 g/mol
Exact Mass383.20
IUPAC Name2-[5-[[(1S)-1-[3-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]amino]sulfanylpentylamino]acetamide
SMILESC[C@H](NSCCCCCNCC(N)=O)c1cccc(OCC2CC2)c1F
InChIInChI=1S/C19H30FN3O2S/c1-14(23-26-11-4-2-3-10-22-12-18(21)24)16-6-5-7-17(19(16)20)25-13-15-8-9-15/h5-7,14-15,22-23H,2-4,8-13H2,1H3,(H2,21,24)/t14-/m0/s1
InChIKeyILBNPBQMGQMSLJ-AWEZNQCLSA-N
XLogP3.16
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.53
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(cyclopropylmethoxy)-2-fluoro-3-propan-2-ylbenzene
CID 139460540
5-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]imidazolidine-2,4-dione
CID 162532147
1-[5-[1-[5-(cyclopropylmethoxy)-4-fluoro-1H-pyrrol-2-yl]ethylamino]sulfanylpentyl]imidazolidine-2,4-dione
CID 162532038
2-amino-3-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]-4H-imidazole-5-thione
CID 162531995
1-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]-4-iminoimidazolidin-2-one
CID 162532171
3-[6-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylhexyl]piperidine-2,6-dione
CID 145227308
(1R)-1-[2-(cyclopropylmethoxy)phenyl]ethanol
CID 63364798
2-[5-[[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]sulfamoyl]pentylamino]acetic acid
CID 135186512
ethyl 2-[5-[[(1S)-1-[5-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]sulfamoyl]pentylamino]acetate
CID 135198103
methyl 2-[2-(cyclopropylmethoxy)-5-fluorophenyl]-2-hydroxyacetate
CID 117388561
2-fluoro-1-methyl-3-[(4-methylcyclohexyl)methoxy]benzene
CID 143507707
2-(2-amino-2-oxoethoxy)-N-[1-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]benzamide
CID 119163719

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(1S)-1-[3-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]amino]sulfanylpentylamino]acetamide?
The IUPAC name of 2-[5-[[(1S)-1-[3-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]amino]sulfanylpentylamino]acetamide (CID 135198034) is 2-[5-[[(1S)-1-[3-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]amino]sulfanylpentylamino]acetamide.
What is the SMILES notation for 2-[5-[[(1S)-1-[3-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]amino]sulfanylpentylamino]acetamide?
The canonical SMILES for 2-[5-[[(1S)-1-[3-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]amino]sulfanylpentylamino]acetamide is C[C@H](NSCCCCCNCC(N)=O)c1cccc(OCC2CC2)c1F.
What is the InChIKey of 2-[5-[[(1S)-1-[3-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]amino]sulfanylpentylamino]acetamide?
The InChIKey is ILBNPBQMGQMSLJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H30FN3O2S/c1-14(23-26-11-4-2-3-10-22-12-18(21)24)16-6-5-7-17(19(16)20)25-13-15-8-9-15/h5-7,14-15,22-23H,2-4,8-13H2,1H3,(H2,21,24)/t14-/m0/s1.
What are the key properties of 2-[5-[[(1S)-1-[3-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]amino]sulfanylpentylamino]acetamide?
2-[5-[[(1S)-1-[3-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]amino]sulfanylpentylamino]acetamide has a molecular weight of 383.53 g/mol, XLogP of 3.16, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(1S)-1-[3-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]amino]sulfanylpentylamino]acetamide is sourced from PubChem (CID 135198034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).