2-butyl-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide

C18H22N4O2 — CID 42241471

IUPAC2-butyl-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide
SMILESCCCCc1nc2cc(C(=O)N[C@H](C)c3cnn(C)c3)ccc2o1
InChIInChI=1S/C18H22N4O2/c1-4-5-6-17-21-15-9-13(7-8-16(15)24-17)18(23)20-12(2)14-10-19-22(3)11-14/h7-12H,4-6H2,1-3H3,(H,20,23)/t12-/m1/s1
InChIKeyJFEGEZMNJPNVPW-GFCCVEGCSA-N
MW326.40 g/mol
LogP3.39
Rot. Bonds6

About 2-butyl-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide

2-butyl-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide (PubChem CID 42241471) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-butyl-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name2-butyl-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide
PubChem CID42241471
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name2-butyl-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide
SMILESCCCCc1nc2cc(C(=O)N[C@H](C)c3cnn(C)c3)ccc2o1
InChIInChI=1S/C18H22N4O2/c1-4-5-6-17-21-15-9-13(7-8-16(15)24-17)18(23)20-12(2)14-10-19-22(3)11-14/h7-12H,4-6H2,1-3H3,(H,20,23)/t12-/m1/s1
InChIKeyJFEGEZMNJPNVPW-GFCCVEGCSA-N
XLogP3.39
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide?
The IUPAC name of 2-butyl-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide (CID 42241471) is 2-butyl-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide.
What is the SMILES notation for 2-butyl-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide?
The canonical SMILES for 2-butyl-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide is CCCCc1nc2cc(C(=O)N[C@H](C)c3cnn(C)c3)ccc2o1.
What is the InChIKey of 2-butyl-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide?
The InChIKey is JFEGEZMNJPNVPW-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-4-5-6-17-21-15-9-13(7-8-16(15)24-17)18(23)20-12(2)14-10-19-22(3)11-14/h7-12H,4-6H2,1-3H3,(H,20,23)/t12-/m1/s1.
What are the key properties of 2-butyl-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide?
2-butyl-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide has a molecular weight of 326.40 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 42241471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).