bis[2-(N-[1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]-3-fluoroanilino)-2-oxoethyl] oxalate

C50H50F2N6O6S2 — CID 87931574

IUPACbis[2-(N-[1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]-3-fluoroanilino)-2-oxoethyl] oxalate
SMILESCc1csc(C2(N(C(=O)COC(=O)C(=O)OCC(=O)N(c3cccc(F)c3)C3(c4nc(C)cs4)CCN(Cc4ccccc4)CC3)c3cccc(F)c3)CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C50H50F2N6O6S2/c1-35-33-65-47(53-35)49(19-23-55(24-20-49)29-37-11-5-3-6-12-37)57(41-17-9-15-39(51)27-41)43(59)31-63-45(61)46(62)64-32-44(60)58(42-18-10-16-40(52)28-42)50(48-54-36(2)34-66-48)21-25-56(26-22-50)30-38-13-7-4-8-14-38/h3-18,27-28,33-34H,19-26,29-32H2,1-2H3
InChIKeyQVQFRIZSKSKUCI-UHFFFAOYSA-N
MW933.12 g/mol
LogP8.33
Rot. Bonds14

About bis[2-(N-[1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]-3-fluoroanilino)-2-oxoethyl] oxalate

bis[2-(N-[1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]-3-fluoroanilino)-2-oxoethyl] oxalate (PubChem CID 87931574) has the molecular formula C50H50F2N6O6S2 and a molecular weight of 933.12 g/mol. Its IUPAC name is bis[2-(N-[1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]-3-fluoroanilino)-2-oxoethyl] oxalate.

Molecular Properties

Compound Namebis[2-(N-[1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]-3-fluoroanilino)-2-oxoethyl] oxalate
PubChem CID87931574
Molecular FormulaC50H50F2N6O6S2
Molecular Weight933.12 g/mol
Exact Mass932.32
IUPAC Namebis[2-(N-[1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]-3-fluoroanilino)-2-oxoethyl] oxalate
SMILESCc1csc(C2(N(C(=O)COC(=O)C(=O)OCC(=O)N(c3cccc(F)c3)C3(c4nc(C)cs4)CCN(Cc4ccccc4)CC3)c3cccc(F)c3)CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C50H50F2N6O6S2/c1-35-33-65-47(53-35)49(19-23-55(24-20-49)29-37-11-5-3-6-12-37)57(41-17-9-15-39(51)27-41)43(59)31-63-45(61)46(62)64-32-44(60)58(42-18-10-16-40(52)28-42)50(48-54-36(2)34-66-48)21-25-56(26-22-50)30-38-13-7-4-8-14-38/h3-18,27-28,33-34H,19-26,29-32H2,1-2H3
InChIKeyQVQFRIZSKSKUCI-UHFFFAOYSA-N
XLogP8.33
TPSA125.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.12
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

N-[1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]-N-(3-fluorophenyl)acetamide;oxalic acid
CID 23083205
N-[1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]-N-(4-chlorophenyl)propanamide
CID 23083221
N-[1-benzyl-4-(2H-tetrazol-5-yl)piperidin-4-yl]-N-phenylpropanamide
CID 14426224
ethyl 4-[(3-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-4-carboxylate
CID 42193901
4-(3-fluoroanilino)-N,N-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
CID 155871248
1-benzyl-N-(4-fluoro-2-methylphenyl)-4-methylpiperidine-4-carboxamide
CID 75455668
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656
N-[1-benzyl-4-(3-fluorophenyl)piperidin-4-yl]acetamide
CID 68830269
ethyl 4-benzamido-1-benzylpiperidine-4-carboxylate
CID 3044661
1-benzyl-4-[(3-fluorophenyl)methyl]piperazine
CID 764596
ethyl 8-benzyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylate
CID 12900626
1-benzyl-4-(3-methylanilino)piperidine-4-carboxylic acid
CID 21193445

Frequently Asked Questions

What is the IUPAC name of bis[2-(N-[1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]-3-fluoroanilino)-2-oxoethyl] oxalate?
The IUPAC name of bis[2-(N-[1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]-3-fluoroanilino)-2-oxoethyl] oxalate (CID 87931574) is bis[2-(N-[1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]-3-fluoroanilino)-2-oxoethyl] oxalate.
What is the SMILES notation for bis[2-(N-[1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]-3-fluoroanilino)-2-oxoethyl] oxalate?
The canonical SMILES for bis[2-(N-[1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]-3-fluoroanilino)-2-oxoethyl] oxalate is Cc1csc(C2(N(C(=O)COC(=O)C(=O)OCC(=O)N(c3cccc(F)c3)C3(c4nc(C)cs4)CCN(Cc4ccccc4)CC3)c3cccc(F)c3)CCN(Cc3ccccc3)CC2)n1.
What is the InChIKey of bis[2-(N-[1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]-3-fluoroanilino)-2-oxoethyl] oxalate?
The InChIKey is QVQFRIZSKSKUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H50F2N6O6S2/c1-35-33-65-47(53-35)49(19-23-55(24-20-49)29-37-11-5-3-6-12-37)57(41-17-9-15-39(51)27-41)43(59)31-63-45(61)46(62)64-32-44(60)58(42-18-10-16-40(52)28-42)50(48-54-36(2)34-66-48)21-25-56(26-22-50)30-38-13-7-4-8-14-38/h3-18,27-28,33-34H,19-26,29-32H2,1-2H3.
What are the key properties of bis[2-(N-[1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]-3-fluoroanilino)-2-oxoethyl] oxalate?
bis[2-(N-[1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]-3-fluoroanilino)-2-oxoethyl] oxalate has a molecular weight of 933.12 g/mol, XLogP of 8.33, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(N-[1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]-3-fluoroanilino)-2-oxoethyl] oxalate is sourced from PubChem (CID 87931574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).