fluoro 2-[(3S)-4-[[(2E)-2-(1-chloro-2-methylprop-1-enyl)iminopropanoyl]amino]-3-propoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate

C19H26ClFN4O4S — CID 143829203

IUPACfluoro 2-[(3S)-4-[[(2E)-2-(1-chloro-2-methylprop-1-enyl)iminopropanoyl]amino]-3-propoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCCCO[C@H]1CN(c2ncc(C(=O)OF)s2)CCC1NC(=O)/C(C)=N/C(Cl)=C(C)C
InChIInChI=1S/C19H26ClFN4O4S/c1-5-8-28-14-10-25(19-22-9-15(30-19)18(27)29-21)7-6-13(14)24-17(26)12(4)23-16(20)11(2)3/h9,13-14H,5-8,10H2,1-4H3,(H,24,26)/b23-12+/t13?,14-/m0/s1
InChIKeyVVBPCZJUKIILRE-OWAMMISTSA-N
MW460.96 g/mol
LogP3.63
Rot. Bonds8

About fluoro 2-[(3S)-4-[[(2E)-2-(1-chloro-2-methylprop-1-enyl)iminopropanoyl]amino]-3-propoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate

fluoro 2-[(3S)-4-[[(2E)-2-(1-chloro-2-methylprop-1-enyl)iminopropanoyl]amino]-3-propoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 143829203) has the molecular formula C19H26ClFN4O4S and a molecular weight of 460.96 g/mol. Its IUPAC name is fluoro 2-[(3S)-4-[[(2E)-2-(1-chloro-2-methylprop-1-enyl)iminopropanoyl]amino]-3-propoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namefluoro 2-[(3S)-4-[[(2E)-2-(1-chloro-2-methylprop-1-enyl)iminopropanoyl]amino]-3-propoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate
PubChem CID143829203
Molecular FormulaC19H26ClFN4O4S
Molecular Weight460.96 g/mol
Exact Mass460.13
IUPAC Namefluoro 2-[(3S)-4-[[(2E)-2-(1-chloro-2-methylprop-1-enyl)iminopropanoyl]amino]-3-propoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCCCO[C@H]1CN(c2ncc(C(=O)OF)s2)CCC1NC(=O)/C(C)=N/C(Cl)=C(C)C
InChIInChI=1S/C19H26ClFN4O4S/c1-5-8-28-14-10-25(19-22-9-15(30-19)18(27)29-21)7-6-13(14)24-17(26)12(4)23-16(20)11(2)3/h9,13-14H,5-8,10H2,1-4H3,(H,24,26)/b23-12+/t13?,14-/m0/s1
InChIKeyVVBPCZJUKIILRE-OWAMMISTSA-N
XLogP3.63
TPSA93.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.96
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

fluoro 2-[(3S)-4-[[(2E)-2-[(Z)-1,2-dibromoprop-1-enyl]iminopropanoyl]amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 143829217
fluoro 2-[(3S)-4-[[(2E)-2-[(Z)-1,2-dichloroprop-1-enyl]iminopropanoyl]amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 143829237
2-[(3S,4R)-3-methoxy-4-[[4-methyl-5-(trifluoromethyl)-3H-pyrrole-2-carbonyl]amino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 159360582
methyl 2-[(3R,4R)-4-amino-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 59406827
Ethyl 2-(4-amino-3-methoxypiperidin-1-yl)-1,3-thiazole-5-carboxylate
CID 68415401
ethyl 2-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 68415402
methyl 2-[(3R,4R)-4-amino-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate;hydrochloride
CID 68514478
Ethyl cis(+/-)-2-(4-amino-3-methoxypiperidin-1-yl)-1,3-thiazole-5-carboxylate
CID 86648458
2-[(3S)-3-methoxy-4-[2-(3-methylbut-2-en-2-ylimino)propanoylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 89171998
2-[(3R,4R)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 89698774
methyl 2-[(3S,4S)-4-amino-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate;hydrochloride
CID 89698885
2-[(3S,4S)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 89699069

Frequently Asked Questions

What is the IUPAC name of fluoro 2-[(3S)-4-[[(2E)-2-(1-chloro-2-methylprop-1-enyl)iminopropanoyl]amino]-3-propoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of fluoro 2-[(3S)-4-[[(2E)-2-(1-chloro-2-methylprop-1-enyl)iminopropanoyl]amino]-3-propoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate (CID 143829203) is fluoro 2-[(3S)-4-[[(2E)-2-(1-chloro-2-methylprop-1-enyl)iminopropanoyl]amino]-3-propoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for fluoro 2-[(3S)-4-[[(2E)-2-(1-chloro-2-methylprop-1-enyl)iminopropanoyl]amino]-3-propoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for fluoro 2-[(3S)-4-[[(2E)-2-(1-chloro-2-methylprop-1-enyl)iminopropanoyl]amino]-3-propoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate is CCCO[C@H]1CN(c2ncc(C(=O)OF)s2)CCC1NC(=O)/C(C)=N/C(Cl)=C(C)C.
What is the InChIKey of fluoro 2-[(3S)-4-[[(2E)-2-(1-chloro-2-methylprop-1-enyl)iminopropanoyl]amino]-3-propoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is VVBPCZJUKIILRE-OWAMMISTSA-N. The full InChI is InChI=1S/C19H26ClFN4O4S/c1-5-8-28-14-10-25(19-22-9-15(30-19)18(27)29-21)7-6-13(14)24-17(26)12(4)23-16(20)11(2)3/h9,13-14H,5-8,10H2,1-4H3,(H,24,26)/b23-12+/t13?,14-/m0/s1.
What are the key properties of fluoro 2-[(3S)-4-[[(2E)-2-(1-chloro-2-methylprop-1-enyl)iminopropanoyl]amino]-3-propoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate?
fluoro 2-[(3S)-4-[[(2E)-2-(1-chloro-2-methylprop-1-enyl)iminopropanoyl]amino]-3-propoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 460.96 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 2-[(3S)-4-[[(2E)-2-(1-chloro-2-methylprop-1-enyl)iminopropanoyl]amino]-3-propoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 143829203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).