N-[3-(1,3-benzoxazol-2-yl)propyl]-3-(pyrazol-1-ylmethyl)benzamide

C21H20N4O2 — CID 70780672

IUPACN-[3-(1,3-benzoxazol-2-yl)propyl]-3-(pyrazol-1-ylmethyl)benzamide
SMILESO=C(NCCCc1nc2ccccc2o1)c1cccc(Cn2cccn2)c1
InChIInChI=1S/C21H20N4O2/c26-21(17-7-3-6-16(14-17)15-25-13-5-12-23-25)22-11-4-10-20-24-18-8-1-2-9-19(18)27-20/h1-3,5-9,12-14H,4,10-11,15H2,(H,22,26)
InChIKeyTWJHKUBWWPOZRE-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.44
Rot. Bonds7

About N-[3-(1,3-benzoxazol-2-yl)propyl]-3-(pyrazol-1-ylmethyl)benzamide

N-[3-(1,3-benzoxazol-2-yl)propyl]-3-(pyrazol-1-ylmethyl)benzamide (PubChem CID 70780672) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is N-[3-(1,3-benzoxazol-2-yl)propyl]-3-(pyrazol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzoxazol-2-yl)propyl]-3-(pyrazol-1-ylmethyl)benzamide
PubChem CID70780672
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC NameN-[3-(1,3-benzoxazol-2-yl)propyl]-3-(pyrazol-1-ylmethyl)benzamide
SMILESO=C(NCCCc1nc2ccccc2o1)c1cccc(Cn2cccn2)c1
InChIInChI=1S/C21H20N4O2/c26-21(17-7-3-6-16(14-17)15-25-13-5-12-23-25)22-11-4-10-20-24-18-8-1-2-9-19(18)27-20/h1-3,5-9,12-14H,4,10-11,15H2,(H,22,26)
InChIKeyTWJHKUBWWPOZRE-UHFFFAOYSA-N
XLogP3.44
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-phenylethyl)-3-(pyrazol-1-ylmethyl)benzamide
CID 35764030
N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-(pyrazol-1-ylmethyl)benzamide
CID 70742800
N-[2-(1,3-benzoxazol-2-yl)ethyl]-3-fluorobenzamide
CID 110711789
N-(2-propoxyethyl)-3-(pyrazol-1-ylmethyl)benzamide
CID 70772428
2-amino-N-[3-(1,3-benzoxazol-2-yl)propyl]-3-ethylimidazo[4,5-b]pyridine-6-carboxamide
CID 70708622
N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-3-(pyrazol-1-ylmethyl)benzamide
CID 56909821
(2S)-N-[2-(1,3-benzoxazol-2-yl)ethyl]-2-pyrazol-1-ylbutanamide
CID 124730361
N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3-(pyrazol-1-ylmethyl)benzamide
CID 50953115
N-[2-(1,3-benzoxazol-2-yl)ethyl]-2-phenylacetamide
CID 110711803
N-[2-(1,3-benzoxazol-2-yl)ethyl]-1-methylpyrazole-4-carboxamide
CID 110475867
3-(methoxymethyl)-N-(3-pyrazol-1-ylpropyl)benzamide
CID 37393677
N-[3-(1,3-benzoxazol-2-yl)propyl]-3-(2-methylpyrazol-3-yl)propanamide
CID 118761451

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzoxazol-2-yl)propyl]-3-(pyrazol-1-ylmethyl)benzamide?
The IUPAC name of N-[3-(1,3-benzoxazol-2-yl)propyl]-3-(pyrazol-1-ylmethyl)benzamide (CID 70780672) is N-[3-(1,3-benzoxazol-2-yl)propyl]-3-(pyrazol-1-ylmethyl)benzamide.
What is the SMILES notation for N-[3-(1,3-benzoxazol-2-yl)propyl]-3-(pyrazol-1-ylmethyl)benzamide?
The canonical SMILES for N-[3-(1,3-benzoxazol-2-yl)propyl]-3-(pyrazol-1-ylmethyl)benzamide is O=C(NCCCc1nc2ccccc2o1)c1cccc(Cn2cccn2)c1.
What is the InChIKey of N-[3-(1,3-benzoxazol-2-yl)propyl]-3-(pyrazol-1-ylmethyl)benzamide?
The InChIKey is TWJHKUBWWPOZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c26-21(17-7-3-6-16(14-17)15-25-13-5-12-23-25)22-11-4-10-20-24-18-8-1-2-9-19(18)27-20/h1-3,5-9,12-14H,4,10-11,15H2,(H,22,26).
What are the key properties of N-[3-(1,3-benzoxazol-2-yl)propyl]-3-(pyrazol-1-ylmethyl)benzamide?
N-[3-(1,3-benzoxazol-2-yl)propyl]-3-(pyrazol-1-ylmethyl)benzamide has a molecular weight of 360.42 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzoxazol-2-yl)propyl]-3-(pyrazol-1-ylmethyl)benzamide is sourced from PubChem (CID 70780672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).