4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazine-1-carbaldehyde

C14H15N3O3 — CID 110387912

IUPAC4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazine-1-carbaldehyde
SMILESCc1nc2cc(C(=O)N3CCN(C=O)CC3)ccc2o1
InChIInChI=1S/C14H15N3O3/c1-10-15-12-8-11(2-3-13(12)20-10)14(19)17-6-4-16(9-18)5-7-17/h2-3,8-9H,4-7H2,1H3
InChIKeyBGBBSSLGFZPONH-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.05
Rot. Bonds2

About 4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazine-1-carbaldehyde

4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazine-1-carbaldehyde (PubChem CID 110387912) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazine-1-carbaldehyde
PubChem CID110387912
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazine-1-carbaldehyde
SMILESCc1nc2cc(C(=O)N3CCN(C=O)CC3)ccc2o1
InChIInChI=1S/C14H15N3O3/c1-10-15-12-8-11(2-3-13(12)20-10)14(19)17-6-4-16(9-18)5-7-17/h2-3,8-9H,4-7H2,1H3
InChIKeyBGBBSSLGFZPONH-UHFFFAOYSA-N
XLogP1.05
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[4-(2-fluorobenzoyl)piperazin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone
CID 110399497
[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone
CID 110399523
2-ethyl-1-[4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazin-1-yl]butan-1-one
CID 110399491
[4-(2-fluorophenyl)piperazin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone
CID 110387959
[4-(4-fluorophenyl)piperazin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone
CID 110387944
(2-methyl-1,3-benzoxazol-5-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110809951
(2-methyl-1,3-benzoxazol-5-yl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 110399539
3-[4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 110814717
ethyl 1-(2-methyl-1,3-benzoxazole-5-carbonyl)piperidine-4-carboxylate
CID 110766273
methyl 4-[4-(2-methyl-1,3-benzoxazole-5-carbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110807269
(4-benzylpiperazin-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone
CID 110765233
(2-ethylpiperidin-1-yl)-(2-methyl-1,3-benzoxazol-5-yl)methanone
CID 110387974

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazine-1-carbaldehyde?
The IUPAC name of 4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazine-1-carbaldehyde (CID 110387912) is 4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazine-1-carbaldehyde.
What is the SMILES notation for 4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazine-1-carbaldehyde?
The canonical SMILES for 4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazine-1-carbaldehyde is Cc1nc2cc(C(=O)N3CCN(C=O)CC3)ccc2o1.
What is the InChIKey of 4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazine-1-carbaldehyde?
The InChIKey is BGBBSSLGFZPONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-10-15-12-8-11(2-3-13(12)20-10)14(19)17-6-4-16(9-18)5-7-17/h2-3,8-9H,4-7H2,1H3.
What are the key properties of 4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazine-1-carbaldehyde?
4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazine-1-carbaldehyde has a molecular weight of 273.29 g/mol, XLogP of 1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazine-1-carbaldehyde is sourced from PubChem (CID 110387912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).