tert-butyl-[[(1S)-1-[4-[[4-(4-carboxypiperazin-1-yl)-3-fluorophenyl]methyl]phenyl]ethyl]amino]-oxidosulfanium

C24H32FN3O3S — CID 175513377

IUPACtert-butyl-[[(1S)-1-[4-[[4-(4-carboxypiperazin-1-yl)-3-fluorophenyl]methyl]phenyl]ethyl]amino]-oxidosulfanium
SMILESC[C@H](N[S+]([O-])C(C)(C)C)c1ccc(Cc2ccc(N3CCN(C(=O)O)CC3)c(F)c2)cc1
InChIInChI=1S/C24H32FN3O3S/c1-17(26-32(31)24(2,3)4)20-8-5-18(6-9-20)15-19-7-10-22(21(25)16-19)27-11-13-28(14-12-27)23(29)30/h5-10,16-17,26H,11-15H2,1-4H3,(H,29,30)/t17-,32?/m0/s1
InChIKeyYCLMBLLDMMPYON-BKVVKPGQSA-N
MW461.60 g/mol
LogP4.33
Rot. Bonds6

About tert-butyl-[[(1S)-1-[4-[[4-(4-carboxypiperazin-1-yl)-3-fluorophenyl]methyl]phenyl]ethyl]amino]-oxidosulfanium

tert-butyl-[[(1S)-1-[4-[[4-(4-carboxypiperazin-1-yl)-3-fluorophenyl]methyl]phenyl]ethyl]amino]-oxidosulfanium (PubChem CID 175513377) has the molecular formula C24H32FN3O3S and a molecular weight of 461.60 g/mol. Its IUPAC name is tert-butyl-[[(1S)-1-[4-[[4-(4-carboxypiperazin-1-yl)-3-fluorophenyl]methyl]phenyl]ethyl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[(1S)-1-[4-[[4-(4-carboxypiperazin-1-yl)-3-fluorophenyl]methyl]phenyl]ethyl]amino]-oxidosulfanium
PubChem CID175513377
Molecular FormulaC24H32FN3O3S
Molecular Weight461.60 g/mol
Exact Mass461.21
IUPAC Nametert-butyl-[[(1S)-1-[4-[[4-(4-carboxypiperazin-1-yl)-3-fluorophenyl]methyl]phenyl]ethyl]amino]-oxidosulfanium
SMILESC[C@H](N[S+]([O-])C(C)(C)C)c1ccc(Cc2ccc(N3CCN(C(=O)O)CC3)c(F)c2)cc1
InChIInChI=1S/C24H32FN3O3S/c1-17(26-32(31)24(2,3)4)20-8-5-18(6-9-20)15-19-7-10-22(21(25)16-19)27-11-13-28(14-12-27)23(29)30/h5-10,16-17,26H,11-15H2,1-4H3,(H,29,30)/t17-,32?/m0/s1
InChIKeyYCLMBLLDMMPYON-BKVVKPGQSA-N
XLogP4.33
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl-[[(1S)-1-[4-[[4-(4-carboxypiperazin-1-yl)-3-fluorophenyl]methyl]phenyl]ethyl]amino]-oxidosulfanium with MolForge

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Related Compounds

4-[4-(2-aminoethyl)-2-fluorophenyl]piperazine-1-carboxylic acid
CID 130302997
4-(2-fluoro-4-methylsulfinylphenyl)piperazine-1-carboxylic acid
CID 139465495
tert-butyl 4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazine-1-carboxylate
CID 20785651
tert-butyl 4-[4-(2-ethoxy-2-oxoethyl)-2-fluorophenyl]piperazine-1-carboxylate
CID 171598712
N-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylpropan-2-amine
CID 63060171
ethyl 4-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]piperazine-1-carboxylate
CID 107877088
ethyl 4-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]piperazine-1-carboxylate
CID 107877221
benzyl 4-[2-fluoro-4-(1-pyrrolidin-1-ylethyl)phenyl]piperazine-1-carboxylate
CID 20785559
1-[4-[4-(aminomethyl)-2-fluorophenyl]-1,4-diazepan-1-yl]ethanone
CID 55004144
1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-N-methylethanamine
CID 43284384
(1R)-N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 95177713
1-[4-[2-fluoro-5-[(propan-2-ylamino)methyl]phenyl]piperazin-1-yl]ethanone
CID 84753773

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1S)-1-[4-[[4-(4-carboxypiperazin-1-yl)-3-fluorophenyl]methyl]phenyl]ethyl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[(1S)-1-[4-[[4-(4-carboxypiperazin-1-yl)-3-fluorophenyl]methyl]phenyl]ethyl]amino]-oxidosulfanium (CID 175513377) is tert-butyl-[[(1S)-1-[4-[[4-(4-carboxypiperazin-1-yl)-3-fluorophenyl]methyl]phenyl]ethyl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[(1S)-1-[4-[[4-(4-carboxypiperazin-1-yl)-3-fluorophenyl]methyl]phenyl]ethyl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[(1S)-1-[4-[[4-(4-carboxypiperazin-1-yl)-3-fluorophenyl]methyl]phenyl]ethyl]amino]-oxidosulfanium is C[C@H](N[S+]([O-])C(C)(C)C)c1ccc(Cc2ccc(N3CCN(C(=O)O)CC3)c(F)c2)cc1.
What is the InChIKey of tert-butyl-[[(1S)-1-[4-[[4-(4-carboxypiperazin-1-yl)-3-fluorophenyl]methyl]phenyl]ethyl]amino]-oxidosulfanium?
The InChIKey is YCLMBLLDMMPYON-BKVVKPGQSA-N. The full InChI is InChI=1S/C24H32FN3O3S/c1-17(26-32(31)24(2,3)4)20-8-5-18(6-9-20)15-19-7-10-22(21(25)16-19)27-11-13-28(14-12-27)23(29)30/h5-10,16-17,26H,11-15H2,1-4H3,(H,29,30)/t17-,32?/m0/s1.
What are the key properties of tert-butyl-[[(1S)-1-[4-[[4-(4-carboxypiperazin-1-yl)-3-fluorophenyl]methyl]phenyl]ethyl]amino]-oxidosulfanium?
tert-butyl-[[(1S)-1-[4-[[4-(4-carboxypiperazin-1-yl)-3-fluorophenyl]methyl]phenyl]ethyl]amino]-oxidosulfanium has a molecular weight of 461.60 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1S)-1-[4-[[4-(4-carboxypiperazin-1-yl)-3-fluorophenyl]methyl]phenyl]ethyl]amino]-oxidosulfanium is sourced from PubChem (CID 175513377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).