4-[(3S)-3-(4-butylsulfonylpiperazin-1-yl)-2-oxopyrrolidin-1-yl]benzenesulfinate;molecular hydrogen;1,3-thiazol-2-amine

C21H34N5O5S3- — CID 162048651

IUPAC4-[(3S)-3-(4-butylsulfonylpiperazin-1-yl)-2-oxopyrrolidin-1-yl]benzenesulfinate;molecular hydrogen;1,3-thiazol-2-amine
SMILESCCCCS(=O)(=O)N1CCN([C@H]2CCN(c3ccc(S(=O)[O-])cc3)C2=O)CC1.Nc1nccs1.[H][H].[H][H]
InChIInChI=1S/C18H27N3O5S2.C3H4N2S.2H2/c1-2-3-14-28(25,26)20-12-10-19(11-13-20)17-8-9-21(18(17)22)15-4-6-16(7-5-15)27(23)24;4-3-5-1-2-6-3;;/h4-7,17H,2-3,8-14H2,1H3,(H,23,24);1-2H,(H2,4,5);2*1H/p-1/t17-;;;/m0.../s1
InChIKeyLFCKYSRXPMBEDV-FCQHKQNSSA-M
MW532.73 g/mol
LogP1.99
Rot. Bonds7

About 4-[(3S)-3-(4-butylsulfonylpiperazin-1-yl)-2-oxopyrrolidin-1-yl]benzenesulfinate;molecular hydrogen;1,3-thiazol-2-amine

4-[(3S)-3-(4-butylsulfonylpiperazin-1-yl)-2-oxopyrrolidin-1-yl]benzenesulfinate;molecular hydrogen;1,3-thiazol-2-amine (PubChem CID 162048651) has the molecular formula C21H34N5O5S3- and a molecular weight of 532.73 g/mol. Its IUPAC name is 4-[(3S)-3-(4-butylsulfonylpiperazin-1-yl)-2-oxopyrrolidin-1-yl]benzenesulfinate;molecular hydrogen;1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[(3S)-3-(4-butylsulfonylpiperazin-1-yl)-2-oxopyrrolidin-1-yl]benzenesulfinate;molecular hydrogen;1,3-thiazol-2-amine
PubChem CID162048651
Molecular FormulaC21H34N5O5S3-
Molecular Weight532.73 g/mol
Exact Mass532.17
IUPAC Name4-[(3S)-3-(4-butylsulfonylpiperazin-1-yl)-2-oxopyrrolidin-1-yl]benzenesulfinate;molecular hydrogen;1,3-thiazol-2-amine
SMILESCCCCS(=O)(=O)N1CCN([C@H]2CCN(c3ccc(S(=O)[O-])cc3)C2=O)CC1.Nc1nccs1.[H][H].[H][H]
InChIInChI=1S/C18H27N3O5S2.C3H4N2S.2H2/c1-2-3-14-28(25,26)20-12-10-19(11-13-20)17-8-9-21(18(17)22)15-4-6-16(7-5-15)27(23)24;4-3-5-1-2-6-3;;/h4-7,17H,2-3,8-14H2,1H3,(H,23,24);1-2H,(H2,4,5);2*1H/p-1/t17-;;;/m0.../s1
InChIKeyLFCKYSRXPMBEDV-FCQHKQNSSA-M
XLogP1.99
TPSA139.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.73
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(4-butylsulfonylpiperazin-1-yl)-2-oxopyrrolidin-1-yl]benzenesulfinate;molecular hydrogen;1,3-thiazol-2-amine?
The IUPAC name of 4-[(3S)-3-(4-butylsulfonylpiperazin-1-yl)-2-oxopyrrolidin-1-yl]benzenesulfinate;molecular hydrogen;1,3-thiazol-2-amine (CID 162048651) is 4-[(3S)-3-(4-butylsulfonylpiperazin-1-yl)-2-oxopyrrolidin-1-yl]benzenesulfinate;molecular hydrogen;1,3-thiazol-2-amine.
What is the SMILES notation for 4-[(3S)-3-(4-butylsulfonylpiperazin-1-yl)-2-oxopyrrolidin-1-yl]benzenesulfinate;molecular hydrogen;1,3-thiazol-2-amine?
The canonical SMILES for 4-[(3S)-3-(4-butylsulfonylpiperazin-1-yl)-2-oxopyrrolidin-1-yl]benzenesulfinate;molecular hydrogen;1,3-thiazol-2-amine is CCCCS(=O)(=O)N1CCN([C@H]2CCN(c3ccc(S(=O)[O-])cc3)C2=O)CC1.Nc1nccs1.[H][H].[H][H].
What is the InChIKey of 4-[(3S)-3-(4-butylsulfonylpiperazin-1-yl)-2-oxopyrrolidin-1-yl]benzenesulfinate;molecular hydrogen;1,3-thiazol-2-amine?
The InChIKey is LFCKYSRXPMBEDV-FCQHKQNSSA-M. The full InChI is InChI=1S/C18H27N3O5S2.C3H4N2S.2H2/c1-2-3-14-28(25,26)20-12-10-19(11-13-20)17-8-9-21(18(17)22)15-4-6-16(7-5-15)27(23)24;4-3-5-1-2-6-3;;/h4-7,17H,2-3,8-14H2,1H3,(H,23,24);1-2H,(H2,4,5);2*1H/p-1/t17-;;;/m0.../s1.
What are the key properties of 4-[(3S)-3-(4-butylsulfonylpiperazin-1-yl)-2-oxopyrrolidin-1-yl]benzenesulfinate;molecular hydrogen;1,3-thiazol-2-amine?
4-[(3S)-3-(4-butylsulfonylpiperazin-1-yl)-2-oxopyrrolidin-1-yl]benzenesulfinate;molecular hydrogen;1,3-thiazol-2-amine has a molecular weight of 532.73 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(4-butylsulfonylpiperazin-1-yl)-2-oxopyrrolidin-1-yl]benzenesulfinate;molecular hydrogen;1,3-thiazol-2-amine is sourced from PubChem (CID 162048651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).