(E)-N-[(1R,2S,3R,5S)-2-fluoro-8-[2-(prop-2-enylamino)-1,3-thiazole-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]pent-2-enamide

C19H25FN4O2S — CID 166375126

IUPAC(E)-N-[(1R,2S,3R,5S)-2-fluoro-8-[2-(prop-2-enylamino)-1,3-thiazole-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]pent-2-enamide
SMILESC=CCNc1ncc(C(=O)N2[C@H]3CC[C@@H]2[C@@H](F)[C@H](NC(=O)/C=C/CC)C3)s1
InChIInChI=1S/C19H25FN4O2S/c1-3-5-6-16(25)23-13-10-12-7-8-14(17(13)20)24(12)18(26)15-11-22-19(27-15)21-9-4-2/h4-6,11-14,17H,2-3,7-10H2,1H3,(H,21,22)(H,23,25)/b6-5+/t12-,13+,14+,17-/m0/s1
InChIKeyXEIPIERIXPXQCV-CWXZQGRKSA-N
MW392.50 g/mol
LogP2.91
Rot. Bonds7

About (E)-N-[(1R,2S,3R,5S)-2-fluoro-8-[2-(prop-2-enylamino)-1,3-thiazole-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]pent-2-enamide

(E)-N-[(1R,2S,3R,5S)-2-fluoro-8-[2-(prop-2-enylamino)-1,3-thiazole-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]pent-2-enamide (PubChem CID 166375126) has the molecular formula C19H25FN4O2S and a molecular weight of 392.50 g/mol. Its IUPAC name is (E)-N-[(1R,2S,3R,5S)-2-fluoro-8-[2-(prop-2-enylamino)-1,3-thiazole-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]pent-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1R,2S,3R,5S)-2-fluoro-8-[2-(prop-2-enylamino)-1,3-thiazole-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]pent-2-enamide
PubChem CID166375126
Molecular FormulaC19H25FN4O2S
Molecular Weight392.50 g/mol
Exact Mass392.17
IUPAC Name(E)-N-[(1R,2S,3R,5S)-2-fluoro-8-[2-(prop-2-enylamino)-1,3-thiazole-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]pent-2-enamide
SMILESC=CCNc1ncc(C(=O)N2[C@H]3CC[C@@H]2[C@@H](F)[C@H](NC(=O)/C=C/CC)C3)s1
InChIInChI=1S/C19H25FN4O2S/c1-3-5-6-16(25)23-13-10-12-7-8-14(17(13)20)24(12)18(26)15-11-22-19(27-15)21-9-4-2/h4-6,11-14,17H,2-3,7-10H2,1H3,(H,21,22)(H,23,25)/b6-5+/t12-,13+,14+,17-/m0/s1
InChIKeyXEIPIERIXPXQCV-CWXZQGRKSA-N
XLogP2.91
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-N-[(1R,2S,3R,5S)-2-fluoro-8-[2-(prop-2-enylamino)-1,3-thiazole-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]pent-2-enamide with MolForge

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Related Compounds

2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-cyclohexylacetamide
CID 163368456
2-(cyclopentylamino)-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-1,3-thiazole-5-carboxamide
CID 167609669
2-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-N-methyl-1,3-thiazole-5-carboxamide
CID 169149034
(E)-4-fluoro-N-[(1R,2S,3R,5S)-2-fluoro-8-[2-(prop-2-enylamino)-1,3-thiazole-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]but-2-enamide
CID 166375120
N-[1-[(3Z)-3-[(Z)-but-2-enylidene]-2-methyl-1,2-dihydropyrrol-4-yl]hexan-2-yl]-2-[(3R)-3,4-dimethylpiperazin-1-yl]-1,3-thiazole-5-carboxamide
CID 166670474
2-(cyclopentylamino)-N-(1-ethyl-6-oxo-3-pyridinyl)-1,3-thiazole-5-carboxamide
CID 167577372
[(6S)-2-azaspiro[5.5]undec-9-en-2-yl]-[2-(prop-2-enylamino)-1,3-thiazol-5-yl]methanone
CID 99624629
[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-[2-(prop-2-enylamino)-1,3-thiazol-5-yl]methanone
CID 99624631
2-Azaspiro[5.5]undec-9-en-2-yl-[2-(prop-2-enylamino)-1,3-thiazol-5-yl]methanone
CID 102560341
3-(2,4-dioxopyrimidin-1-yl)-N-[5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide
CID 108801704
4-{[(2-amino-1,3-thiazol-5-yl)carbonyl]amino}-N-ethylpiperidine-1-carboxamide
CID 124204630
2-Amino-N-[2-(1-methylpiperidin-2-YL)ethyl]-1,3-thiazole-5-carboxamide
CID 124213690

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1R,2S,3R,5S)-2-fluoro-8-[2-(prop-2-enylamino)-1,3-thiazole-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]pent-2-enamide?
The IUPAC name of (E)-N-[(1R,2S,3R,5S)-2-fluoro-8-[2-(prop-2-enylamino)-1,3-thiazole-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]pent-2-enamide (CID 166375126) is (E)-N-[(1R,2S,3R,5S)-2-fluoro-8-[2-(prop-2-enylamino)-1,3-thiazole-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]pent-2-enamide.
What is the SMILES notation for (E)-N-[(1R,2S,3R,5S)-2-fluoro-8-[2-(prop-2-enylamino)-1,3-thiazole-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]pent-2-enamide?
The canonical SMILES for (E)-N-[(1R,2S,3R,5S)-2-fluoro-8-[2-(prop-2-enylamino)-1,3-thiazole-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]pent-2-enamide is C=CCNc1ncc(C(=O)N2[C@H]3CC[C@@H]2[C@@H](F)[C@H](NC(=O)/C=C/CC)C3)s1.
What is the InChIKey of (E)-N-[(1R,2S,3R,5S)-2-fluoro-8-[2-(prop-2-enylamino)-1,3-thiazole-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]pent-2-enamide?
The InChIKey is XEIPIERIXPXQCV-CWXZQGRKSA-N. The full InChI is InChI=1S/C19H25FN4O2S/c1-3-5-6-16(25)23-13-10-12-7-8-14(17(13)20)24(12)18(26)15-11-22-19(27-15)21-9-4-2/h4-6,11-14,17H,2-3,7-10H2,1H3,(H,21,22)(H,23,25)/b6-5+/t12-,13+,14+,17-/m0/s1.
What are the key properties of (E)-N-[(1R,2S,3R,5S)-2-fluoro-8-[2-(prop-2-enylamino)-1,3-thiazole-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]pent-2-enamide?
(E)-N-[(1R,2S,3R,5S)-2-fluoro-8-[2-(prop-2-enylamino)-1,3-thiazole-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]pent-2-enamide has a molecular weight of 392.50 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1R,2S,3R,5S)-2-fluoro-8-[2-(prop-2-enylamino)-1,3-thiazole-5-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]pent-2-enamide is sourced from PubChem (CID 166375126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).