tert-butyl 4-[[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate

C22H26FN3O4S — CID 46657166

IUPACtert-butyl 4-[[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NNC(=O)c2ccc(-c3ccc(F)cc3)s2)CC1
InChIInChI=1S/C22H26FN3O4S/c1-22(2,3)30-21(29)26-12-10-15(11-13-26)19(27)24-25-20(28)18-9-8-17(31-18)14-4-6-16(23)7-5-14/h4-9,15H,10-13H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyIRYWQPLNDQNSNI-UHFFFAOYSA-N
MW447.53 g/mol
LogP3.96
Rot. Bonds3

About tert-butyl 4-[[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate

tert-butyl 4-[[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate (PubChem CID 46657166) has the molecular formula C22H26FN3O4S and a molecular weight of 447.53 g/mol. Its IUPAC name is tert-butyl 4-[[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate
PubChem CID46657166
Molecular FormulaC22H26FN3O4S
Molecular Weight447.53 g/mol
Exact Mass447.16
IUPAC Nametert-butyl 4-[[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NNC(=O)c2ccc(-c3ccc(F)cc3)s2)CC1
InChIInChI=1S/C22H26FN3O4S/c1-22(2,3)30-21(29)26-12-10-15(11-13-26)19(27)24-25-20(28)18-9-8-17(31-18)14-4-6-16(23)7-5-14/h4-9,15H,10-13H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyIRYWQPLNDQNSNI-UHFFFAOYSA-N
XLogP3.96
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-3-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 170987258
tert-butyl 4-[(furan-3-carbonylamino)carbamoyl]piperidine-1-carboxylate
CID 49042732
tert-butyl 4-[4-[5-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]thiophen-2-yl]benzoyl]piperazine-1-carboxylate
CID 59761404
tert-butyl 4-[(2,4-difluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 9209463
tert-butyl 4-[[(2-bromobenzoyl)amino]carbamoyl]piperidine-1-carboxylate
CID 29264674
tert-butyl 4-[4-(4-fluorophenyl)-3-oxobutanoyl]piperidine-1-carboxylate
CID 69448029
tert-butyl 4-[[(2,5-dichlorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate
CID 9375528
tert-butyl 4-[(5-fluoro-2-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 17421893
tert-butyl 4-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carboxylate
CID 2810466
[4-(cyclopropylmethylamino)piperidin-1-yl]-[5-(4-fluorophenyl)thiophen-2-yl]methanone
CID 119621700
ethyl 4-[[5-(4-fluorophenyl)thiophene-2-carbonyl]hydrazinylidene]piperidine-1-carboxylate
CID 9182764
tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118483512

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate (CID 46657166) is tert-butyl 4-[[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)NNC(=O)c2ccc(-c3ccc(F)cc3)s2)CC1.
What is the InChIKey of tert-butyl 4-[[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate?
The InChIKey is IRYWQPLNDQNSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O4S/c1-22(2,3)30-21(29)26-12-10-15(11-13-26)19(27)24-25-20(28)18-9-8-17(31-18)14-4-6-16(23)7-5-14/h4-9,15H,10-13H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of tert-butyl 4-[[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate has a molecular weight of 447.53 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 46657166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).