N-[(E,3S)-6-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide

C26H28FN5O2S — CID 140583651

IUPACN-[(E,3S)-6-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide
SMILESO=C(/C=C/[C@H](CCc1ccccc1)NC(=O)C1CCCCN1)Nc1nnc(-c2ccc(F)cc2)s1
InChIInChI=1S/C26H28FN5O2S/c27-20-12-10-19(11-13-20)25-31-32-26(35-25)30-23(33)16-15-21(14-9-18-6-2-1-3-7-18)29-24(34)22-8-4-5-17-28-22/h1-3,6-7,10-13,15-16,21-22,28H,4-5,8-9,14,17H2,(H,29,34)(H,30,32,33)/b16-15+/t21-,22?/m0/s1
InChIKeyFHPXNUCKQREQLB-CBSTXXTNSA-N
MW493.61 g/mol
LogP4.10
Rot. Bonds9

About N-[(E,3S)-6-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide

N-[(E,3S)-6-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide (PubChem CID 140583651) has the molecular formula C26H28FN5O2S and a molecular weight of 493.61 g/mol. Its IUPAC name is N-[(E,3S)-6-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide.

Molecular Properties

Compound NameN-[(E,3S)-6-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide
PubChem CID140583651
Molecular FormulaC26H28FN5O2S
Molecular Weight493.61 g/mol
Exact Mass493.19
IUPAC NameN-[(E,3S)-6-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide
SMILESO=C(/C=C/[C@H](CCc1ccccc1)NC(=O)C1CCCCN1)Nc1nnc(-c2ccc(F)cc2)s1
InChIInChI=1S/C26H28FN5O2S/c27-20-12-10-19(11-13-20)25-31-32-26(35-25)30-23(33)16-15-21(14-9-18-6-2-1-3-7-18)29-24(34)22-8-4-5-17-28-22/h1-3,6-7,10-13,15-16,21-22,28H,4-5,8-9,14,17H2,(H,29,34)(H,30,32,33)/b16-15+/t21-,22?/m0/s1
InChIKeyFHPXNUCKQREQLB-CBSTXXTNSA-N
XLogP4.10
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(E,3S)-6-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide with MolForge

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Related Compounds

(2S)-N-[(3S)-6-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide
CID 67772963
(2S)-N-[(3S)-6-oxo-1-phenyl-6-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 173339504
N-[(E,3S)-6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide
CID 140583632
N-[6-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide
CID 75586429
(2S)-N-[(E,3S)-6-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67772924
(2S)-N-[(E,3S)-6-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67771939
(2S)-N-[(E,3S)-6-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67772621
N-[5-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-5-oxopent-3-en-2-yl]piperidine-2-carboxamide
CID 123596455
N-[(E,4S)-6-methyl-1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hept-2-en-4-yl]piperidine-2-carboxamide
CID 140583664
N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide
CID 140583705
(2S)-4-phenyl-2-(piperidine-2-carbonylamino)butanoic acid
CID 104983399
N-(4-phenylbutan-2-yl)piperidine-2-carboxamide;hydrochloride
CID 119262921

Frequently Asked Questions

What is the IUPAC name of N-[(E,3S)-6-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide?
The IUPAC name of N-[(E,3S)-6-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide (CID 140583651) is N-[(E,3S)-6-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide.
What is the SMILES notation for N-[(E,3S)-6-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide?
The canonical SMILES for N-[(E,3S)-6-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide is O=C(/C=C/[C@H](CCc1ccccc1)NC(=O)C1CCCCN1)Nc1nnc(-c2ccc(F)cc2)s1.
What is the InChIKey of N-[(E,3S)-6-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide?
The InChIKey is FHPXNUCKQREQLB-CBSTXXTNSA-N. The full InChI is InChI=1S/C26H28FN5O2S/c27-20-12-10-19(11-13-20)25-31-32-26(35-25)30-23(33)16-15-21(14-9-18-6-2-1-3-7-18)29-24(34)22-8-4-5-17-28-22/h1-3,6-7,10-13,15-16,21-22,28H,4-5,8-9,14,17H2,(H,29,34)(H,30,32,33)/b16-15+/t21-,22?/m0/s1.
What are the key properties of N-[(E,3S)-6-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide?
N-[(E,3S)-6-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide has a molecular weight of 493.61 g/mol, XLogP of 4.10, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,3S)-6-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide is sourced from PubChem (CID 140583651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).