(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

C19H26F3N5O2S — CID 67773745

IUPAC(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
SMILESCN(C(=O)/C=C/[C@H](CC1CCCCC1)NC(=O)[C@@H]1CCN1)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C19H26F3N5O2S/c1-27(18-26-25-17(30-18)19(20,21)22)15(28)8-7-13(11-12-5-3-2-4-6-12)24-16(29)14-9-10-23-14/h7-8,12-14,23H,2-6,9-11H2,1H3,(H,24,29)/b8-7+/t13-,14+/m1/s1
InChIKeyUDMIELLPAWAPQR-NCRJZKAISA-N
MW445.51 g/mol
LogP2.89
Rot. Bonds7

About (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

(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 (PubChem CID 67773745) has the molecular formula C19H26F3N5O2S and a molecular weight of 445.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67773745
Molecular FormulaC19H26F3N5O2S
Molecular Weight445.51 g/mol
Exact Mass445.18
IUPAC Name(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
SMILESCN(C(=O)/C=C/[C@H](CC1CCCCC1)NC(=O)[C@@H]1CCN1)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C19H26F3N5O2S/c1-27(18-26-25-17(30-18)19(20,21)22)15(28)8-7-13(11-12-5-3-2-4-6-12)24-16(29)14-9-10-23-14/h7-8,12-14,23H,2-6,9-11H2,1H3,(H,24,29)/b8-7+/t13-,14+/m1/s1
InChIKeyUDMIELLPAWAPQR-NCRJZKAISA-N
XLogP2.89
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
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
N-[(E,2S)-1-cyclohexyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]azetidine-2-carboxamide
CID 140583718
(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
(E,4R)-6-[(2S)-azetidin-2-yl]-4-(cyclopropylmethyl)-6-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]hex-2-enamide;2,2,2-trifluoroacetic acid
CID 159013890
(2S)-N-[(1S)-4-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-1-cyclopropyl-4-oxobut-2-enyl]azetidine-2-carboxamide
CID 67772603
(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
(2S)-N-[(2S)-1-cyclobutyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]piperidine-2-carboxamide
CID 67772918
N-[1-cyclopropyl-5-(1,3-dihydroisoindol-2-yl)-5-oxopent-3-en-2-yl]azetidine-2-carboxamide
CID 77352506
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C(=O)/C=C/[C@H](CC1CCCCC1)NC(=O)[C@@H]1CCN1)c1nnc(C(F)(F)F)s1.
What is the InChIKey of (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?
The InChIKey is UDMIELLPAWAPQR-NCRJZKAISA-N. The full InChI is InChI=1S/C19H26F3N5O2S/c1-27(18-26-25-17(30-18)19(20,21)22)15(28)8-7-13(11-12-5-3-2-4-6-12)24-16(29)14-9-10-23-14/h7-8,12-14,23H,2-6,9-11H2,1H3,(H,24,29)/b8-7+/t13-,14+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 445.51 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67773745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).