(E)-but-2-enedioic acid;S-[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl] 1-methylpiperidine-4-carbothioate

C28H40N2O6S — CID 162312897

IUPAC(E)-but-2-enedioic acid;S-[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl] 1-methylpiperidine-4-carbothioate
SMILESCC(C)CCC1(C(=O)Nc2ccccc2SC(=O)C2CCN(C)CC2)CCCC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C24H36N2O2S.C4H4O4/c1-18(2)10-15-24(13-6-7-14-24)23(28)25-20-8-4-5-9-21(20)29-22(27)19-11-16-26(3)17-12-19;5-3(6)1-2-4(7)8/h4-5,8-9,18-19H,6-7,10-17H2,1-3H3,(H,25,28);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyAHCZAPQABOYMBQ-WLHGVMLRSA-N
MW532.70 g/mol
LogP5.29
Rot. Bonds9

About (E)-but-2-enedioic acid;S-[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl] 1-methylpiperidine-4-carbothioate

(E)-but-2-enedioic acid;S-[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl] 1-methylpiperidine-4-carbothioate (PubChem CID 162312897) has the molecular formula C28H40N2O6S and a molecular weight of 532.70 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;S-[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl] 1-methylpiperidine-4-carbothioate.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;S-[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl] 1-methylpiperidine-4-carbothioate
PubChem CID162312897
Molecular FormulaC28H40N2O6S
Molecular Weight532.70 g/mol
Exact Mass532.26
IUPAC Name(E)-but-2-enedioic acid;S-[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl] 1-methylpiperidine-4-carbothioate
SMILESCC(C)CCC1(C(=O)Nc2ccccc2SC(=O)C2CCN(C)CC2)CCCC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C24H36N2O2S.C4H4O4/c1-18(2)10-15-24(13-6-7-14-24)23(28)25-20-8-4-5-9-21(20)29-22(27)19-11-16-26(3)17-12-19;5-3(6)1-2-4(7)8/h4-5,8-9,18-19H,6-7,10-17H2,1-3H3,(H,25,28);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyAHCZAPQABOYMBQ-WLHGVMLRSA-N
XLogP5.29
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.70
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 1-methylpiperidine-4-carbothioate
CID 22956330
S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 3-phenylprop-2-enethioate
CID 74007977
1-(3-methylbutyl)-N-[2-[[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl]disulfanyl]phenyl]cyclopentane-1-carboxamide
CID 11955309
S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] benzenecarbothioate
CID 10364176
1-S,4-S-bis[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] benzene-1,4-dicarbothioate
CID 22956204
S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-phenylethanethioate
CID 157229739
S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,6-dimethylbenzenecarbothioate
CID 22956297
S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-acetamidobutanethioate
CID 20736345
S-[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl] pyridine-3-carbothioate
CID 22956213
S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] (2S)-2-acetamido-3-phenylpropanethioate
CID 59902913
S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] cyclohept-4-ene-1-carbothioate
CID 162474079
[2-[(1-methylcyclohexanecarbonyl)amino]phenyl]sulfanylformic acid
CID 166817254

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;S-[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl] 1-methylpiperidine-4-carbothioate?
The IUPAC name of (E)-but-2-enedioic acid;S-[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl] 1-methylpiperidine-4-carbothioate (CID 162312897) is (E)-but-2-enedioic acid;S-[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl] 1-methylpiperidine-4-carbothioate.
What is the SMILES notation for (E)-but-2-enedioic acid;S-[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl] 1-methylpiperidine-4-carbothioate?
The canonical SMILES for (E)-but-2-enedioic acid;S-[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl] 1-methylpiperidine-4-carbothioate is CC(C)CCC1(C(=O)Nc2ccccc2SC(=O)C2CCN(C)CC2)CCCC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;S-[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl] 1-methylpiperidine-4-carbothioate?
The InChIKey is AHCZAPQABOYMBQ-WLHGVMLRSA-N. The full InChI is InChI=1S/C24H36N2O2S.C4H4O4/c1-18(2)10-15-24(13-6-7-14-24)23(28)25-20-8-4-5-9-21(20)29-22(27)19-11-16-26(3)17-12-19;5-3(6)1-2-4(7)8/h4-5,8-9,18-19H,6-7,10-17H2,1-3H3,(H,25,28);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;S-[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl] 1-methylpiperidine-4-carbothioate?
(E)-but-2-enedioic acid;S-[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl] 1-methylpiperidine-4-carbothioate has a molecular weight of 532.70 g/mol, XLogP of 5.29, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;S-[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl] 1-methylpiperidine-4-carbothioate is sourced from PubChem (CID 162312897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).