N-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]thiophene-2-carboxamide

C23H21ClFN3O2S — CID 46536303

IUPACN-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccccc1C(=O)N1CCN(Cc2c(F)cccc2Cl)CC1)c1cccs1
InChIInChI=1S/C23H21ClFN3O2S/c24-18-6-3-7-19(25)17(18)15-27-10-12-28(13-11-27)23(30)16-5-1-2-8-20(16)26-22(29)21-9-4-14-31-21/h1-9,14H,10-13,15H2,(H,26,29)
InChIKeyOBSYLHSGJRJMDA-UHFFFAOYSA-N
MW457.96 g/mol
LogP4.75
Rot. Bonds5

About N-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]thiophene-2-carboxamide

N-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]thiophene-2-carboxamide (PubChem CID 46536303) has the molecular formula C23H21ClFN3O2S and a molecular weight of 457.96 g/mol. Its IUPAC name is N-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]thiophene-2-carboxamide
PubChem CID46536303
Molecular FormulaC23H21ClFN3O2S
Molecular Weight457.96 g/mol
Exact Mass457.10
IUPAC NameN-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccccc1C(=O)N1CCN(Cc2c(F)cccc2Cl)CC1)c1cccs1
InChIInChI=1S/C23H21ClFN3O2S/c24-18-6-3-7-19(25)17(18)15-27-10-12-28(13-11-27)23(30)16-5-1-2-8-20(16)26-22(29)21-9-4-14-31-21/h1-9,14H,10-13,15H2,(H,26,29)
InChIKeyOBSYLHSGJRJMDA-UHFFFAOYSA-N
XLogP4.75
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.96
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 4948035
[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]-(4-chlorophenyl)methanone
CID 19329456
N-[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]thiophene-2-carboxamide
CID 56518765
N-[2-(1,4-diazepane-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 119415438
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[2-(difluoromethoxy)phenyl]methanone
CID 19329376
N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 51147954
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 19329498
N-[5-chloro-2-(piperidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 8868793
N-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 43048910
N-[2-[2-(4-chlorophenyl)morpholine-4-carbonyl]phenyl]thiophene-2-carboxamide
CID 55948792
(2,3-dichlorophenyl)-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone
CID 18115100
N-[2-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperazine-1-carbonyl]phenyl]thiophene-2-carboxamide
CID 24658136

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]thiophene-2-carboxamide (CID 46536303) is N-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]thiophene-2-carboxamide is O=C(Nc1ccccc1C(=O)N1CCN(Cc2c(F)cccc2Cl)CC1)c1cccs1.
What is the InChIKey of N-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]thiophene-2-carboxamide?
The InChIKey is OBSYLHSGJRJMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN3O2S/c24-18-6-3-7-19(25)17(18)15-27-10-12-28(13-11-27)23(30)16-5-1-2-8-20(16)26-22(29)21-9-4-14-31-21/h1-9,14H,10-13,15H2,(H,26,29).
What are the key properties of N-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]thiophene-2-carboxamide?
N-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]thiophene-2-carboxamide has a molecular weight of 457.96 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 46536303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).