2-butyl-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide

C18H22N4O2 — CID 24792964

IUPAC2-butyl-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide
SMILESCCCCc1nc2cc(C(=O)N(C)CCc3cn[nH]c3)ccc2o1
InChIInChI=1S/C18H22N4O2/c1-3-4-5-17-21-15-10-14(6-7-16(15)24-17)18(23)22(2)9-8-13-11-19-20-12-13/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,19,20)
InChIKeyKISLBSIFTYEAEW-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.21
Rot. Bonds7

About 2-butyl-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide

2-butyl-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide (PubChem CID 24792964) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-butyl-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name2-butyl-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide
PubChem CID24792964
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name2-butyl-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide
SMILESCCCCc1nc2cc(C(=O)N(C)CCc3cn[nH]c3)ccc2o1
InChIInChI=1S/C18H22N4O2/c1-3-4-5-17-21-15-10-14(6-7-16(15)24-17)18(23)22(2)9-8-13-11-19-20-12-13/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,19,20)
InChIKeyKISLBSIFTYEAEW-UHFFFAOYSA-N
XLogP3.21
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide?
The IUPAC name of 2-butyl-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide (CID 24792964) is 2-butyl-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide.
What is the SMILES notation for 2-butyl-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide?
The canonical SMILES for 2-butyl-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide is CCCCc1nc2cc(C(=O)N(C)CCc3cn[nH]c3)ccc2o1.
What is the InChIKey of 2-butyl-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide?
The InChIKey is KISLBSIFTYEAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-3-4-5-17-21-15-10-14(6-7-16(15)24-17)18(23)22(2)9-8-13-11-19-20-12-13/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,19,20).
What are the key properties of 2-butyl-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide?
2-butyl-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide has a molecular weight of 326.40 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 24792964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).