1-[(Z)-3-[amino(1,3-benzothiazol-2-yl)carbamoyl]-5,5,5-trifluoro-4-oxopent-2-en-2-yl]piperidine-4-carboxamide

C19H20F3N5O3S — CID 2192038

IUPAC1-[(Z)-3-[amino(1,3-benzothiazol-2-yl)carbamoyl]-5,5,5-trifluoro-4-oxopent-2-en-2-yl]piperidine-4-carboxamide
SMILESC/C(=C(/C(=O)N(N)c1nc2ccccc2s1)C(=O)C(F)(F)F)N1CCC(C(N)=O)CC1
InChIInChI=1S/C19H20F3N5O3S/c1-10(26-8-6-11(7-9-26)16(23)29)14(15(28)19(20,21)22)17(30)27(24)18-25-12-4-2-3-5-13(12)31-18/h2-5,11H,6-9,24H2,1H3,(H2,23,29)/b14-10-
InChIKeyNNLHGVRVAVEFAM-UVTDQMKNSA-N
MW455.46 g/mol
LogP2.11
Rot. Bonds5

About 1-[(Z)-3-[amino(1,3-benzothiazol-2-yl)carbamoyl]-5,5,5-trifluoro-4-oxopent-2-en-2-yl]piperidine-4-carboxamide

1-[(Z)-3-[amino(1,3-benzothiazol-2-yl)carbamoyl]-5,5,5-trifluoro-4-oxopent-2-en-2-yl]piperidine-4-carboxamide (PubChem CID 2192038) has the molecular formula C19H20F3N5O3S and a molecular weight of 455.46 g/mol. Its IUPAC name is 1-[(Z)-3-[amino(1,3-benzothiazol-2-yl)carbamoyl]-5,5,5-trifluoro-4-oxopent-2-en-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(Z)-3-[amino(1,3-benzothiazol-2-yl)carbamoyl]-5,5,5-trifluoro-4-oxopent-2-en-2-yl]piperidine-4-carboxamide
PubChem CID2192038
Molecular FormulaC19H20F3N5O3S
Molecular Weight455.46 g/mol
Exact Mass455.12
IUPAC Name1-[(Z)-3-[amino(1,3-benzothiazol-2-yl)carbamoyl]-5,5,5-trifluoro-4-oxopent-2-en-2-yl]piperidine-4-carboxamide
SMILESC/C(=C(/C(=O)N(N)c1nc2ccccc2s1)C(=O)C(F)(F)F)N1CCC(C(N)=O)CC1
InChIInChI=1S/C19H20F3N5O3S/c1-10(26-8-6-11(7-9-26)16(23)29)14(15(28)19(20,21)22)17(30)27(24)18-25-12-4-2-3-5-13(12)31-18/h2-5,11H,6-9,24H2,1H3,(H2,23,29)/b14-10-
InChIKeyNNLHGVRVAVEFAM-UVTDQMKNSA-N
XLogP2.11
TPSA122.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(1,3-benzothiazol-2-yl)-3-(4-benzylpiperidin-1-yl)-2-(2,2,2-trifluoroacetyl)but-2-enehydrazide
CID 2033547
2-acetyl-N-(1,3-benzothiazol-2-yl)-3-(4-benzylpiperidin-1-yl)but-2-enehydrazide
CID 4267140
1-acetyl-N-(1,3-benzothiazol-2-yl)-N-phenylpiperidine-4-carboxamide
CID 9166952
N-(1,3-benzothiazol-2-yl)-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 34259968
1,7-bis[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]heptane-1,7-dione
CID 59031007
methyl N-amino-N-(1,3-benzothiazol-2-yl)carbamate
CID 77174878
1-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-(benzotriazol-1-yl)propan-1-one
CID 110214266
1-[2-[2-(1,3-benzothiazol-2-yl)propylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 49433659
N-(1,3-benzothiazol-2-ylmethyl)-1-(2,2-dimethylpropanoyl)-N-methylpiperidine-4-carboxamide
CID 18117670
N-(1,3-benzothiazol-2-yl)-N-methyloxane-4-carboxamide
CID 34256873
2,2,2-trifluoroethyl 4-(1,3-benzothiazol-2-ylcarbamoyl)piperidine-1-carboxylate
CID 17491150
[1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]urea
CID 112761722

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-3-[amino(1,3-benzothiazol-2-yl)carbamoyl]-5,5,5-trifluoro-4-oxopent-2-en-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[(Z)-3-[amino(1,3-benzothiazol-2-yl)carbamoyl]-5,5,5-trifluoro-4-oxopent-2-en-2-yl]piperidine-4-carboxamide (CID 2192038) is 1-[(Z)-3-[amino(1,3-benzothiazol-2-yl)carbamoyl]-5,5,5-trifluoro-4-oxopent-2-en-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(Z)-3-[amino(1,3-benzothiazol-2-yl)carbamoyl]-5,5,5-trifluoro-4-oxopent-2-en-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(Z)-3-[amino(1,3-benzothiazol-2-yl)carbamoyl]-5,5,5-trifluoro-4-oxopent-2-en-2-yl]piperidine-4-carboxamide is C/C(=C(/C(=O)N(N)c1nc2ccccc2s1)C(=O)C(F)(F)F)N1CCC(C(N)=O)CC1.
What is the InChIKey of 1-[(Z)-3-[amino(1,3-benzothiazol-2-yl)carbamoyl]-5,5,5-trifluoro-4-oxopent-2-en-2-yl]piperidine-4-carboxamide?
The InChIKey is NNLHGVRVAVEFAM-UVTDQMKNSA-N. The full InChI is InChI=1S/C19H20F3N5O3S/c1-10(26-8-6-11(7-9-26)16(23)29)14(15(28)19(20,21)22)17(30)27(24)18-25-12-4-2-3-5-13(12)31-18/h2-5,11H,6-9,24H2,1H3,(H2,23,29)/b14-10-.
What are the key properties of 1-[(Z)-3-[amino(1,3-benzothiazol-2-yl)carbamoyl]-5,5,5-trifluoro-4-oxopent-2-en-2-yl]piperidine-4-carboxamide?
1-[(Z)-3-[amino(1,3-benzothiazol-2-yl)carbamoyl]-5,5,5-trifluoro-4-oxopent-2-en-2-yl]piperidine-4-carboxamide has a molecular weight of 455.46 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-3-[amino(1,3-benzothiazol-2-yl)carbamoyl]-5,5,5-trifluoro-4-oxopent-2-en-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 2192038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).