4-(1,3-benzoxazol-2-ylmethyl)-N-(3-bromophenyl)piperazine-1-carboxamide

C19H19BrN4O2 — CID 52999883

IUPAC4-(1,3-benzoxazol-2-ylmethyl)-N-(3-bromophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1cccc(Br)c1)N1CCN(Cc2nc3ccccc3o2)CC1
InChIInChI=1S/C19H19BrN4O2/c20-14-4-3-5-15(12-14)21-19(25)24-10-8-23(9-11-24)13-18-22-16-6-1-2-7-17(16)26-18/h1-7,12H,8-11,13H2,(H,21,25)
InChIKeyYBNKQXCKKMMACS-UHFFFAOYSA-N
MW415.29 g/mol
LogP3.94
Rot. Bonds3

About 4-(1,3-benzoxazol-2-ylmethyl)-N-(3-bromophenyl)piperazine-1-carboxamide

4-(1,3-benzoxazol-2-ylmethyl)-N-(3-bromophenyl)piperazine-1-carboxamide (PubChem CID 52999883) has the molecular formula C19H19BrN4O2 and a molecular weight of 415.29 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-ylmethyl)-N-(3-bromophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-ylmethyl)-N-(3-bromophenyl)piperazine-1-carboxamide
PubChem CID52999883
Molecular FormulaC19H19BrN4O2
Molecular Weight415.29 g/mol
Exact Mass414.07
IUPAC Name4-(1,3-benzoxazol-2-ylmethyl)-N-(3-bromophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1cccc(Br)c1)N1CCN(Cc2nc3ccccc3o2)CC1
InChIInChI=1S/C19H19BrN4O2/c20-14-4-3-5-15(12-14)21-19(25)24-10-8-23(9-11-24)13-18-22-16-6-1-2-7-17(16)26-18/h1-7,12H,8-11,13H2,(H,21,25)
InChIKeyYBNKQXCKKMMACS-UHFFFAOYSA-N
XLogP3.94
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-benzoxazol-2-ylmethyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 52999881
N-(3-bromophenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 17184534
N-(3-chlorophenyl)-4-[[5-(piperidine-1-carbonyl)-1,3-benzoxazol-2-yl]methyl]piperazine-1-carboxamide
CID 46383263
N-(3-methoxyphenyl)-4-[(5-phenyl-1,3-benzoxazol-2-yl)methyl]piperazine-1-carboxamide
CID 53085289
4-(1,3-benzoxazol-2-ylmethyl)-N-cyclopentylpiperazine-1-carboxamide
CID 53078498
4-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 53078509
4-(1,3-benzoxazol-2-ylmethyl)-N-cyclohexylpiperazine-1-carboxamide
CID 33409511
N-(3,4-dimethylphenyl)-4-[(5-methyl-1,3-benzoxazol-2-yl)methyl]piperazine-1-carboxamide
CID 53000002
4-(1,3-benzodioxol-5-ylmethyl)-N-(3-bromophenyl)piperazine-1-carboxamide
CID 3570763
[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]-cyclopentylmethanone
CID 36880399
N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 154773809
4-(1,3-benzoxazol-2-ylamino)-N-(3-fluorophenyl)piperidine-1-carboxamide
CID 23605340

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-2-ylmethyl)-N-(3-bromophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(1,3-benzoxazol-2-ylmethyl)-N-(3-bromophenyl)piperazine-1-carboxamide (CID 52999883) is 4-(1,3-benzoxazol-2-ylmethyl)-N-(3-bromophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(1,3-benzoxazol-2-ylmethyl)-N-(3-bromophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(1,3-benzoxazol-2-ylmethyl)-N-(3-bromophenyl)piperazine-1-carboxamide is O=C(Nc1cccc(Br)c1)N1CCN(Cc2nc3ccccc3o2)CC1.
What is the InChIKey of 4-(1,3-benzoxazol-2-ylmethyl)-N-(3-bromophenyl)piperazine-1-carboxamide?
The InChIKey is YBNKQXCKKMMACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O2/c20-14-4-3-5-15(12-14)21-19(25)24-10-8-23(9-11-24)13-18-22-16-6-1-2-7-17(16)26-18/h1-7,12H,8-11,13H2,(H,21,25).
What are the key properties of 4-(1,3-benzoxazol-2-ylmethyl)-N-(3-bromophenyl)piperazine-1-carboxamide?
4-(1,3-benzoxazol-2-ylmethyl)-N-(3-bromophenyl)piperazine-1-carboxamide has a molecular weight of 415.29 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-2-ylmethyl)-N-(3-bromophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 52999883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).