(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

C18H22F2N4O2S — CID 166375120

IUPAC(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
SMILESC=CCNc1ncc(C(=O)N2[C@H]3CC[C@@H]2[C@@H](F)[C@H](NC(=O)/C=C/CF)C3)s1
InChIInChI=1S/C18H22F2N4O2S/c1-2-8-21-18-22-10-14(27-18)17(26)24-11-5-6-13(24)16(20)12(9-11)23-15(25)4-3-7-19/h2-4,10-13,16H,1,5-9H2,(H,21,22)(H,23,25)/b4-3+/t11-,12+,13+,16-/m0/s1
InChIKeyQFCPSGDFKYVHGZ-NAXXTJHPSA-N
MW396.46 g/mol
LogP2.47
Rot. Bonds7

About (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

(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 (PubChem CID 166375120) has the molecular formula C18H22F2N4O2S and a molecular weight of 396.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166375120
Molecular FormulaC18H22F2N4O2S
Molecular Weight396.46 g/mol
Exact Mass396.14
IUPAC Name(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
SMILESC=CCNc1ncc(C(=O)N2[C@H]3CC[C@@H]2[C@@H](F)[C@H](NC(=O)/C=C/CF)C3)s1
InChIInChI=1S/C18H22F2N4O2S/c1-2-8-21-18-22-10-14(27-18)17(26)24-11-5-6-13(24)16(20)12(9-11)23-15(25)4-3-7-19/h2-4,10-13,16H,1,5-9H2,(H,21,22)(H,23,25)/b4-3+/t11-,12+,13+,16-/m0/s1
InChIKeyQFCPSGDFKYVHGZ-NAXXTJHPSA-N
XLogP2.47
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 52.47
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)-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 with MolForge

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Related Compounds

2-(cyclopentylamino)-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-1,3-thiazole-5-carboxamide
CID 167609669
N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-2-(propan-2-ylamino)-1,3-thiazole-5-carboxamide
CID 167627100
2-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-N-methyl-1,3-thiazole-5-carboxamide
CID 169149034
N-cycloheptyl-2-(2-morpholin-4-ylethylamino)-1,3-thiazole-5-carboxamide
CID 139263977
(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
1,1-Dicyclohexyl-3-[5-(pyrrolidine-1-carbonyl)-thiazol-2-yl]-urea
CID 57883836
4-Amino-N-{5-[(cyclopropylamino)carbonyl]-1,3-thiazol-2-yl}piperidine-1-carboxamide
CID 58958459
2-(cyclopentylamino)-N-(1-ethyl-6-oxo-3-pyridinyl)-1,3-thiazole-5-carboxamide
CID 167577372
N-(1-ethyl-6-oxo-3-pyridinyl)-2-(propan-2-ylamino)-1,3-thiazole-5-carboxamide
CID 167666334
3-(2,4-dioxopyrimidin-1-yl)-N-[5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide
CID 108801704
2-amino-N-[2-(2-piperidinyl)ethyl]-1,3-thiazole-5-carboxamide hydrochloride
CID 122563715
2-amino-N-(1-propionylpiperidin-4-yl)-1,3-thiazole-5-carboxamide
CID 122563948

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCNc1ncc(C(=O)N2[C@H]3CC[C@@H]2[C@@H](F)[C@H](NC(=O)/C=C/CF)C3)s1.
What is the InChIKey of (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?
The InChIKey is QFCPSGDFKYVHGZ-NAXXTJHPSA-N. The full InChI is InChI=1S/C18H22F2N4O2S/c1-2-8-21-18-22-10-14(27-18)17(26)24-11-5-6-13(24)16(20)12(9-11)23-15(25)4-3-7-19/h2-4,10-13,16H,1,5-9H2,(H,21,22)(H,23,25)/b4-3+/t11-,12+,13+,16-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 396.46 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166375120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).