N-tert-butyl-1-[[5-[(4-fluorobenzoyl)amino]thiophen-3-yl]methyl]piperidine-4-carboxamide

C22H28FN3O2S — CID 72704651

IUPACN-tert-butyl-1-[[5-[(4-fluorobenzoyl)amino]thiophen-3-yl]methyl]piperidine-4-carboxamide
SMILESCC(C)(C)NC(=O)C1CCN(Cc2csc(NC(=O)c3ccc(F)cc3)c2)CC1
InChIInChI=1S/C22H28FN3O2S/c1-22(2,3)25-21(28)17-8-10-26(11-9-17)13-15-12-19(29-14-15)24-20(27)16-4-6-18(23)7-5-16/h4-7,12,14,17H,8-11,13H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyMTMYLZWFGVNYOT-UHFFFAOYSA-N
MW417.55 g/mol
LogP4.27
Rot. Bonds5

About N-tert-butyl-1-[[5-[(4-fluorobenzoyl)amino]thiophen-3-yl]methyl]piperidine-4-carboxamide

N-tert-butyl-1-[[5-[(4-fluorobenzoyl)amino]thiophen-3-yl]methyl]piperidine-4-carboxamide (PubChem CID 72704651) has the molecular formula C22H28FN3O2S and a molecular weight of 417.55 g/mol. Its IUPAC name is N-tert-butyl-1-[[5-[(4-fluorobenzoyl)amino]thiophen-3-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-1-[[5-[(4-fluorobenzoyl)amino]thiophen-3-yl]methyl]piperidine-4-carboxamide
PubChem CID72704651
Molecular FormulaC22H28FN3O2S
Molecular Weight417.55 g/mol
Exact Mass417.19
IUPAC NameN-tert-butyl-1-[[5-[(4-fluorobenzoyl)amino]thiophen-3-yl]methyl]piperidine-4-carboxamide
SMILESCC(C)(C)NC(=O)C1CCN(Cc2csc(NC(=O)c3ccc(F)cc3)c2)CC1
InChIInChI=1S/C22H28FN3O2S/c1-22(2,3)25-21(28)17-8-10-26(11-9-17)13-15-12-19(29-14-15)24-20(27)16-4-6-18(23)7-5-16/h4-7,12,14,17H,8-11,13H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyMTMYLZWFGVNYOT-UHFFFAOYSA-N
XLogP4.27
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,6-dimethylphenyl)[1-(2-thienylcarbonyl)(4-piperidyl)]carboxamide
CID 1075575
N-[3-[[2-[(dimethylamino)methyl]phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 8197605
N-[3-[[2-(diethylaminomethyl)phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 9074003
N-[3-[[2-[(dipropylamino)methyl]phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 151826414
N-(5-Methyl-2-thienyl)benzamide
CID 570111
N-(4,5-dimethylthiophen-2-yl)benzamide
CID 570162
N-[4-(piperidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 761867
N-[2-(piperidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 827614
N-[4-(4-methylpiperidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 885311
N-[3-[(4-fluorobenzoyl)amino]phenyl]thiophene-2-carboxamide
CID 960351
1-(Thiophene-2-carbonyl)-piperidine-4-carboxylic acid (2-ethyl-phenyl)-amide
CID 1075536
1-[3-Fluoro-4-[3-methyl-4-(2-thienylcarbonyl)-1-piperazinyl]phenyl]ethanone
CID 2939373

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[[5-[(4-fluorobenzoyl)amino]thiophen-3-yl]methyl]piperidine-4-carboxamide?
The IUPAC name of N-tert-butyl-1-[[5-[(4-fluorobenzoyl)amino]thiophen-3-yl]methyl]piperidine-4-carboxamide (CID 72704651) is N-tert-butyl-1-[[5-[(4-fluorobenzoyl)amino]thiophen-3-yl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-tert-butyl-1-[[5-[(4-fluorobenzoyl)amino]thiophen-3-yl]methyl]piperidine-4-carboxamide?
The canonical SMILES for N-tert-butyl-1-[[5-[(4-fluorobenzoyl)amino]thiophen-3-yl]methyl]piperidine-4-carboxamide is CC(C)(C)NC(=O)C1CCN(Cc2csc(NC(=O)c3ccc(F)cc3)c2)CC1.
What is the InChIKey of N-tert-butyl-1-[[5-[(4-fluorobenzoyl)amino]thiophen-3-yl]methyl]piperidine-4-carboxamide?
The InChIKey is MTMYLZWFGVNYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O2S/c1-22(2,3)25-21(28)17-8-10-26(11-9-17)13-15-12-19(29-14-15)24-20(27)16-4-6-18(23)7-5-16/h4-7,12,14,17H,8-11,13H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of N-tert-butyl-1-[[5-[(4-fluorobenzoyl)amino]thiophen-3-yl]methyl]piperidine-4-carboxamide?
N-tert-butyl-1-[[5-[(4-fluorobenzoyl)amino]thiophen-3-yl]methyl]piperidine-4-carboxamide has a molecular weight of 417.55 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[[5-[(4-fluorobenzoyl)amino]thiophen-3-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 72704651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).