N-[(E,3S)-6-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxohex-4-en-3-yl]piperidine-2-carboxamide

C16H22F3N5O2S — CID 140583697

IUPACN-[(E,3S)-6-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxohex-4-en-3-yl]piperidine-2-carboxamide
SMILESCC[C@@H](/C=C/C(=O)N(C)c1nnc(C(F)(F)F)s1)NC(=O)C1CCCCN1
InChIInChI=1S/C16H22F3N5O2S/c1-3-10(21-13(26)11-6-4-5-9-20-11)7-8-12(25)24(2)15-23-22-14(27-15)16(17,18)19/h7-8,10-11,20H,3-6,9H2,1-2H3,(H,21,26)/b8-7+/t10-,11?/m0/s1
InChIKeyCIIPWLNNQUBJRY-LHMHPJTCSA-N
MW405.45 g/mol
LogP2.11
Rot. Bonds6

About N-[(E,3S)-6-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxohex-4-en-3-yl]piperidine-2-carboxamide

N-[(E,3S)-6-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxohex-4-en-3-yl]piperidine-2-carboxamide (PubChem CID 140583697) has the molecular formula C16H22F3N5O2S and a molecular weight of 405.45 g/mol. Its IUPAC name is N-[(E,3S)-6-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxohex-4-en-3-yl]piperidine-2-carboxamide.

Molecular Properties

Compound NameN-[(E,3S)-6-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxohex-4-en-3-yl]piperidine-2-carboxamide
PubChem CID140583697
Molecular FormulaC16H22F3N5O2S
Molecular Weight405.45 g/mol
Exact Mass405.14
IUPAC NameN-[(E,3S)-6-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxohex-4-en-3-yl]piperidine-2-carboxamide
SMILESCC[C@@H](/C=C/C(=O)N(C)c1nnc(C(F)(F)F)s1)NC(=O)C1CCCCN1
InChIInChI=1S/C16H22F3N5O2S/c1-3-10(21-13(26)11-6-4-5-9-20-11)7-8-12(25)24(2)15-23-22-14(27-15)16(17,18)19/h7-8,10-11,20H,3-6,9H2,1-2H3,(H,21,26)/b8-7+/t10-,11?/m0/s1
InChIKeyCIIPWLNNQUBJRY-LHMHPJTCSA-N
XLogP2.11
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.11
H-Bond Donors ≤ 52
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-[(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
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
(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-(2,3-dihydroindol-1-yl)-6-oxohex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67774462
(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
2-[[(2R)-piperidine-2-carbonyl]amino]butanoic acid
CID 104913581
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
(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-[(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
N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119340899
(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
methyl 2-[[(2S)-piperidine-2-carbonyl]amino]butanoate
CID 119709028

Frequently Asked Questions

What is the IUPAC name of N-[(E,3S)-6-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxohex-4-en-3-yl]piperidine-2-carboxamide?
The IUPAC name of 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) is N-[(E,3S)-6-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxohex-4-en-3-yl]piperidine-2-carboxamide.
What is the SMILES notation for N-[(E,3S)-6-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxohex-4-en-3-yl]piperidine-2-carboxamide?
The canonical SMILES for N-[(E,3S)-6-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxohex-4-en-3-yl]piperidine-2-carboxamide is CC[C@@H](/C=C/C(=O)N(C)c1nnc(C(F)(F)F)s1)NC(=O)C1CCCCN1.
What is the InChIKey of N-[(E,3S)-6-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxohex-4-en-3-yl]piperidine-2-carboxamide?
The InChIKey is CIIPWLNNQUBJRY-LHMHPJTCSA-N. The full InChI is InChI=1S/C16H22F3N5O2S/c1-3-10(21-13(26)11-6-4-5-9-20-11)7-8-12(25)24(2)15-23-22-14(27-15)16(17,18)19/h7-8,10-11,20H,3-6,9H2,1-2H3,(H,21,26)/b8-7+/t10-,11?/m0/s1.
What are the key properties of N-[(E,3S)-6-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxohex-4-en-3-yl]piperidine-2-carboxamide?
N-[(E,3S)-6-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxohex-4-en-3-yl]piperidine-2-carboxamide has a molecular weight of 405.45 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,3S)-6-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxohex-4-en-3-yl]piperidine-2-carboxamide is sourced from PubChem (CID 140583697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).