ethyl 2-[1-[(2,3,5,6-tetrafluorophenyl)carbamothioyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate

C18H17F4N3O2S2 — CID 3855554

IUPACethyl 2-[1-[(2,3,5,6-tetrafluorophenyl)carbamothioyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C2CCN(C(=S)Nc3c(F)c(F)cc(F)c3F)CC2)n1
InChIInChI=1S/C18H17F4N3O2S2/c1-2-27-17(26)12-8-29-16(23-12)9-3-5-25(6-4-9)18(28)24-15-13(21)10(19)7-11(20)14(15)22/h7-9H,2-6H2,1H3,(H,24,28)
InChIKeyCSHPHXZZUYVWRQ-UHFFFAOYSA-N
MW447.48 g/mol
LogP4.45
Rot. Bonds4

About ethyl 2-[1-[(2,3,5,6-tetrafluorophenyl)carbamothioyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[1-[(2,3,5,6-tetrafluorophenyl)carbamothioyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate (PubChem CID 3855554) has the molecular formula C18H17F4N3O2S2 and a molecular weight of 447.48 g/mol. Its IUPAC name is ethyl 2-[1-[(2,3,5,6-tetrafluorophenyl)carbamothioyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-[(2,3,5,6-tetrafluorophenyl)carbamothioyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate
PubChem CID3855554
Molecular FormulaC18H17F4N3O2S2
Molecular Weight447.48 g/mol
Exact Mass447.07
IUPAC Nameethyl 2-[1-[(2,3,5,6-tetrafluorophenyl)carbamothioyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C2CCN(C(=S)Nc3c(F)c(F)cc(F)c3F)CC2)n1
InChIInChI=1S/C18H17F4N3O2S2/c1-2-27-17(26)12-8-29-16(23-12)9-3-5-25(6-4-9)18(28)24-15-13(21)10(19)7-11(20)14(15)22/h7-9H,2-6H2,1H3,(H,24,28)
InChIKeyCSHPHXZZUYVWRQ-UHFFFAOYSA-N
XLogP4.45
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-cyclobutyl-1,3-thiazole-4-carboxylate
CID 54513950
ethyl 2-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxylate
CID 6411679
ethyl 2-[[2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate
CID 3760095
ethyl 5-[2-[1-[4-(carbamothioylamino)benzoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate
CID 3752281
ethyl 3-[2-[2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]hydrazinyl]-3-oxopropanoate
CID 3687362
ethyl 2-[[2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate
CID 3483844
4-(4-acetyl-1,3-thiazol-2-yl)-N-pentylpiperidine-1-carbothioamide
CID 89200256
N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(ethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59210130
ethyl 2-[[4-[4-[(4-methyl-2-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]acetate
CID 59209995
ethyl 5-[2-[1-[3-[(4-chlorophenyl)carbamothioylamino]propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate
CID 3865700
ethyl 2-[[4-[4-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]propanoate
CID 59210325
ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate;ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate
CID 69255413

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(2,3,5,6-tetrafluorophenyl)carbamothioyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[1-[(2,3,5,6-tetrafluorophenyl)carbamothioyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate (CID 3855554) is ethyl 2-[1-[(2,3,5,6-tetrafluorophenyl)carbamothioyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[1-[(2,3,5,6-tetrafluorophenyl)carbamothioyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[1-[(2,3,5,6-tetrafluorophenyl)carbamothioyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(C2CCN(C(=S)Nc3c(F)c(F)cc(F)c3F)CC2)n1.
What is the InChIKey of ethyl 2-[1-[(2,3,5,6-tetrafluorophenyl)carbamothioyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is CSHPHXZZUYVWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N3O2S2/c1-2-27-17(26)12-8-29-16(23-12)9-3-5-25(6-4-9)18(28)24-15-13(21)10(19)7-11(20)14(15)22/h7-9H,2-6H2,1H3,(H,24,28).
What are the key properties of ethyl 2-[1-[(2,3,5,6-tetrafluorophenyl)carbamothioyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[1-[(2,3,5,6-tetrafluorophenyl)carbamothioyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 447.48 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(2,3,5,6-tetrafluorophenyl)carbamothioyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 3855554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).