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

C17H24F3N5O2S — CID 140583664

IUPACN-[(E,4S)-6-methyl-1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hept-2-en-4-yl]piperidine-2-carboxamide
SMILESCC(C)C[C@@H](/C=C/C(=O)Nc1nnc(C(F)(F)F)s1)NC(=O)C1CCCCN1
InChIInChI=1S/C17H24F3N5O2S/c1-10(2)9-11(22-14(27)12-5-3-4-8-21-12)6-7-13(26)23-16-25-24-15(28-16)17(18,19)20/h6-7,10-12,21H,3-5,8-9H2,1-2H3,(H,22,27)(H,23,25,26)/b7-6+/t11-,12?/m1/s1
InChIKeyBFZTUKRXXUNRFA-GNHKTISMSA-N
MW419.47 g/mol
LogP2.72
Rot. Bonds7

About 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

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 (PubChem CID 140583664) has the molecular formula C17H24F3N5O2S and a molecular weight of 419.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(E,4S)-6-methyl-1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hept-2-en-4-yl]piperidine-2-carboxamide
PubChem CID140583664
Molecular FormulaC17H24F3N5O2S
Molecular Weight419.47 g/mol
Exact Mass419.16
IUPAC NameN-[(E,4S)-6-methyl-1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hept-2-en-4-yl]piperidine-2-carboxamide
SMILESCC(C)C[C@@H](/C=C/C(=O)Nc1nnc(C(F)(F)F)s1)NC(=O)C1CCCCN1
InChIInChI=1S/C17H24F3N5O2S/c1-10(2)9-11(22-14(27)12-5-3-4-8-21-12)6-7-13(26)23-16-25-24-15(28-16)17(18,19)20/h6-7,10-12,21H,3-5,8-9H2,1-2H3,(H,22,27)(H,23,25,26)/b7-6+/t11-,12?/m1/s1
InChIKeyBFZTUKRXXUNRFA-GNHKTISMSA-N
XLogP2.72
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
N-[(E,3S)-6-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxohex-4-en-3-yl]piperidine-2-carboxamide
CID 140583697
tert-butyl (2S)-2-[[(4S)-6-methyl-1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hept-2-en-4-yl]carbamoyl]piperidine-1-carboxylate
CID 123752444
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-[(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
(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
N-[5-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-5-oxopent-3-en-2-yl]piperidine-2-carboxamide
CID 123596455
(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-[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,2S)-1-cyclohexyl-5-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-5-oxopent-3-en-2-yl]azetidine-2-carboxamide
CID 67773745
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C[C@@H](/C=C/C(=O)Nc1nnc(C(F)(F)F)s1)NC(=O)C1CCCCN1.
What is the InChIKey of 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?
The InChIKey is BFZTUKRXXUNRFA-GNHKTISMSA-N. The full InChI is InChI=1S/C17H24F3N5O2S/c1-10(2)9-11(22-14(27)12-5-3-4-8-21-12)6-7-13(26)23-16-25-24-15(28-16)17(18,19)20/h6-7,10-12,21H,3-5,8-9H2,1-2H3,(H,22,27)(H,23,25,26)/b7-6+/t11-,12?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 419.47 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140583664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).