N-(4-fluorophenyl)-4-[[5-(pyrrolidine-1-carbonyl)-1,3-benzoxazol-2-yl]methyl]piperazine-1-carboxamide

C24H26FN5O3 — CID 20955791

IUPACN-(4-fluorophenyl)-4-[[5-(pyrrolidine-1-carbonyl)-1,3-benzoxazol-2-yl]methyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1CCN(Cc2nc3cc(C(=O)N4CCCC4)ccc3o2)CC1
InChIInChI=1S/C24H26FN5O3/c25-18-4-6-19(7-5-18)26-24(32)30-13-11-28(12-14-30)16-22-27-20-15-17(3-8-21(20)33-22)23(31)29-9-1-2-10-29/h3-8,15H,1-2,9-14,16H2,(H,26,32)
InChIKeyRDMVZNWDVKWAGF-UHFFFAOYSA-N
MW451.50 g/mol
LogP3.55
Rot. Bonds4

About N-(4-fluorophenyl)-4-[[5-(pyrrolidine-1-carbonyl)-1,3-benzoxazol-2-yl]methyl]piperazine-1-carboxamide

N-(4-fluorophenyl)-4-[[5-(pyrrolidine-1-carbonyl)-1,3-benzoxazol-2-yl]methyl]piperazine-1-carboxamide (PubChem CID 20955791) has the molecular formula C24H26FN5O3 and a molecular weight of 451.50 g/mol. Its IUPAC name is N-(4-fluorophenyl)-4-[[5-(pyrrolidine-1-carbonyl)-1,3-benzoxazol-2-yl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-4-[[5-(pyrrolidine-1-carbonyl)-1,3-benzoxazol-2-yl]methyl]piperazine-1-carboxamide
PubChem CID20955791
Molecular FormulaC24H26FN5O3
Molecular Weight451.50 g/mol
Exact Mass451.20
IUPAC NameN-(4-fluorophenyl)-4-[[5-(pyrrolidine-1-carbonyl)-1,3-benzoxazol-2-yl]methyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1CCN(Cc2nc3cc(C(=O)N4CCCC4)ccc3o2)CC1
InChIInChI=1S/C24H26FN5O3/c25-18-4-6-19(7-5-18)26-24(32)30-13-11-28(12-14-30)16-22-27-20-15-17(3-8-21(20)33-22)23(31)29-9-1-2-10-29/h3-8,15H,1-2,9-14,16H2,(H,26,32)
InChIKeyRDMVZNWDVKWAGF-UHFFFAOYSA-N
XLogP3.55
TPSA81.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chlorophenyl)-4-[[5-(piperidine-1-carbonyl)-1,3-benzoxazol-2-yl]methyl]piperazine-1-carboxamide
CID 46383263
N-(3,4-dimethylphenyl)-4-[(5-methyl-1,3-benzoxazol-2-yl)methyl]piperazine-1-carboxamide
CID 53000002
[2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-5-yl]-piperidin-1-ylmethanone
CID 46344418
4-(1,3-benzoxazol-2-ylmethyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 52999881
N-(4-fluorophenyl)-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carboxamide
CID 39985558
N-(4-bromophenyl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 112824347
N-(3,5-dimethylphenyl)-4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazine-1-carboxamide
CID 50824034
N-(1,3-benzodioxol-5-yl)-4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazine-1-carboxamide
CID 50823957
2-[[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide
CID 50823801
N-[4-(cyclopropanecarbonylamino)phenyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 112825359
N-(2,3-dihydro-1H-inden-5-yl)-4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazine-1-carboxamide
CID 50794345
N-(3-chloro-2-methylphenyl)-4-[(5-methyl-1,3-benzoxazol-2-yl)methyl]piperazine-1-carboxamide
CID 53000017

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-4-[[5-(pyrrolidine-1-carbonyl)-1,3-benzoxazol-2-yl]methyl]piperazine-1-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-4-[[5-(pyrrolidine-1-carbonyl)-1,3-benzoxazol-2-yl]methyl]piperazine-1-carboxamide (CID 20955791) is N-(4-fluorophenyl)-4-[[5-(pyrrolidine-1-carbonyl)-1,3-benzoxazol-2-yl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-4-[[5-(pyrrolidine-1-carbonyl)-1,3-benzoxazol-2-yl]methyl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-4-[[5-(pyrrolidine-1-carbonyl)-1,3-benzoxazol-2-yl]methyl]piperazine-1-carboxamide is O=C(Nc1ccc(F)cc1)N1CCN(Cc2nc3cc(C(=O)N4CCCC4)ccc3o2)CC1.
What is the InChIKey of N-(4-fluorophenyl)-4-[[5-(pyrrolidine-1-carbonyl)-1,3-benzoxazol-2-yl]methyl]piperazine-1-carboxamide?
The InChIKey is RDMVZNWDVKWAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O3/c25-18-4-6-19(7-5-18)26-24(32)30-13-11-28(12-14-30)16-22-27-20-15-17(3-8-21(20)33-22)23(31)29-9-1-2-10-29/h3-8,15H,1-2,9-14,16H2,(H,26,32).
What are the key properties of N-(4-fluorophenyl)-4-[[5-(pyrrolidine-1-carbonyl)-1,3-benzoxazol-2-yl]methyl]piperazine-1-carboxamide?
N-(4-fluorophenyl)-4-[[5-(pyrrolidine-1-carbonyl)-1,3-benzoxazol-2-yl]methyl]piperazine-1-carboxamide has a molecular weight of 451.50 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-4-[[5-(pyrrolidine-1-carbonyl)-1,3-benzoxazol-2-yl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 20955791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).