benzyl 4-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]-4-[2-(hydroxyamino)-2-oxoethyl]piperidine-1-carboxylate

C26H26FN3O5S — CID 54007661

IUPACbenzyl 4-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]-4-[2-(hydroxyamino)-2-oxoethyl]piperidine-1-carboxylate
SMILESO=C(CC1(NC(=O)c2ccc(-c3ccc(F)cc3)s2)CCN(C(=O)OCc2ccccc2)CC1)NO
InChIInChI=1S/C26H26FN3O5S/c27-20-8-6-19(7-9-20)21-10-11-22(36-21)24(32)28-26(16-23(31)29-34)12-14-30(15-13-26)25(33)35-17-18-4-2-1-3-5-18/h1-11,34H,12-17H2,(H,28,32)(H,29,31)
InChIKeyKQAVHIITILJZAT-UHFFFAOYSA-N
MW511.58 g/mol
LogP4.35
Rot. Bonds7

About benzyl 4-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]-4-[2-(hydroxyamino)-2-oxoethyl]piperidine-1-carboxylate

benzyl 4-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]-4-[2-(hydroxyamino)-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 54007661) has the molecular formula C26H26FN3O5S and a molecular weight of 511.58 g/mol. Its IUPAC name is benzyl 4-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]-4-[2-(hydroxyamino)-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]-4-[2-(hydroxyamino)-2-oxoethyl]piperidine-1-carboxylate
PubChem CID54007661
Molecular FormulaC26H26FN3O5S
Molecular Weight511.58 g/mol
Exact Mass511.16
IUPAC Namebenzyl 4-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]-4-[2-(hydroxyamino)-2-oxoethyl]piperidine-1-carboxylate
SMILESO=C(CC1(NC(=O)c2ccc(-c3ccc(F)cc3)s2)CCN(C(=O)OCc2ccccc2)CC1)NO
InChIInChI=1S/C26H26FN3O5S/c27-20-8-6-19(7-9-20)21-10-11-22(36-21)24(32)28-26(16-23(31)29-34)12-14-30(15-13-26)25(33)35-17-18-4-2-1-3-5-18/h1-11,34H,12-17H2,(H,28,32)(H,29,31)
InChIKeyKQAVHIITILJZAT-UHFFFAOYSA-N
XLogP4.35
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl 4-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]-4-[2-(hydroxyamino)-2-oxoethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

benzyl 4-[4-(4-fluorophenoxy)phenyl]sulfonyl-4-[2-(hydroxyamino)-2-oxoethyl]piperidine-1-carboxylate
CID 21224284
benzyl 4-[(4-fluoroanilino)methyl]piperidine-1-carboxylate
CID 170459932
benzyl 4-fluorospiro[indole-3,4'-piperidine]-1'-carboxylate
CID 118179010
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-[(4-fluorophenyl)carbamoyl]piperazine-1-carboxylate
CID 20787792
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-carbamoyl-4-phenylpiperidine-1-carboxylate
CID 118012720
4-(methylamino)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 70380008
2-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)acetic acid
CID 167735638
5-[4-(benzylcarbamoyl)phenyl]-N-hydroxythiophene-2-carboxamide
CID 58968960
5-(4-fluorophenyl)-N-propan-2-ylthiophene-2-carboxamide
CID 35807263
benzyl 4-benzyl-4-(benzylcarbamoyl)piperidine-1-carboxylate
CID 23600667

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]-4-[2-(hydroxyamino)-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]-4-[2-(hydroxyamino)-2-oxoethyl]piperidine-1-carboxylate (CID 54007661) is benzyl 4-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]-4-[2-(hydroxyamino)-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]-4-[2-(hydroxyamino)-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]-4-[2-(hydroxyamino)-2-oxoethyl]piperidine-1-carboxylate is O=C(CC1(NC(=O)c2ccc(-c3ccc(F)cc3)s2)CCN(C(=O)OCc2ccccc2)CC1)NO.
What is the InChIKey of benzyl 4-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]-4-[2-(hydroxyamino)-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is KQAVHIITILJZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O5S/c27-20-8-6-19(7-9-20)21-10-11-22(36-21)24(32)28-26(16-23(31)29-34)12-14-30(15-13-26)25(33)35-17-18-4-2-1-3-5-18/h1-11,34H,12-17H2,(H,28,32)(H,29,31).
What are the key properties of benzyl 4-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]-4-[2-(hydroxyamino)-2-oxoethyl]piperidine-1-carboxylate?
benzyl 4-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]-4-[2-(hydroxyamino)-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 511.58 g/mol, XLogP of 4.35, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]-4-[2-(hydroxyamino)-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 54007661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).