(2S)-N-[2-(1,3-benzoxazol-2-yl)ethyl]-2-pyrazol-1-ylbutanamide

C16H18N4O2 — CID 124730361

IUPAC(2S)-N-[2-(1,3-benzoxazol-2-yl)ethyl]-2-pyrazol-1-ylbutanamide
SMILESCC[C@@H](C(=O)NCCc1nc2ccccc2o1)n1cccn1
InChIInChI=1S/C16H18N4O2/c1-2-13(20-11-5-9-18-20)16(21)17-10-8-15-19-12-6-3-4-7-14(12)22-15/h3-7,9,11,13H,2,8,10H2,1H3,(H,17,21)/t13-/m0/s1
InChIKeyPMDDTTNTEOGLQT-ZDUSSCGKSA-N
MW298.35 g/mol
LogP2.33
Rot. Bonds6

About (2S)-N-[2-(1,3-benzoxazol-2-yl)ethyl]-2-pyrazol-1-ylbutanamide

(2S)-N-[2-(1,3-benzoxazol-2-yl)ethyl]-2-pyrazol-1-ylbutanamide (PubChem CID 124730361) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is (2S)-N-[2-(1,3-benzoxazol-2-yl)ethyl]-2-pyrazol-1-ylbutanamide.

Molecular Properties

Compound Name(2S)-N-[2-(1,3-benzoxazol-2-yl)ethyl]-2-pyrazol-1-ylbutanamide
PubChem CID124730361
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name(2S)-N-[2-(1,3-benzoxazol-2-yl)ethyl]-2-pyrazol-1-ylbutanamide
SMILESCC[C@@H](C(=O)NCCc1nc2ccccc2o1)n1cccn1
InChIInChI=1S/C16H18N4O2/c1-2-13(20-11-5-9-18-20)16(21)17-10-8-15-19-12-6-3-4-7-14(12)22-15/h3-7,9,11,13H,2,8,10H2,1H3,(H,17,21)/t13-/m0/s1
InChIKeyPMDDTTNTEOGLQT-ZDUSSCGKSA-N
XLogP2.33
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(3-methyl-1-benzofuran-2-yl)methyl]-2-pyrazol-1-ylbutanamide
CID 97112822
N-[2-(1,3-benzoxazol-2-yl)ethyl]-2-(4-chlorophenyl)-2-hydroxyacetamide
CID 90652781
(2S)-N-[2-(3-methylthiophen-2-yl)ethyl]-2-pyrazol-1-ylbutanamide
CID 97119973
N-[2-(1,3-benzoxazol-2-yl)ethyl]-1-methylpyrazole-4-carboxamide
CID 110475867
N-[2-(1,3-benzoxazol-2-yl)ethyl]-2-phenylacetamide
CID 110711803
(2R)-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2-pyrazol-1-ylbutanamide
CID 97149299
N-[2-(1,3-benzoxazol-2-yl)ethyl]-2-(2-methoxyphenoxy)propanamide
CID 135091140
(2R)-N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-pyrazol-1-ylbutanamide
CID 97141074
(2S)-N-(3-indazol-1-ylpropyl)-2-pyrazol-1-ylbutanamide
CID 97147572
N-[3-(1,3-benzoxazol-2-yl)propyl]-3-(pyrazol-1-ylmethyl)benzamide
CID 70780672
N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-pyrazol-1-ylbutanamide
CID 91843238
N-[2-(1,3-benzoxazol-2-yl)ethyl]-2-bromobenzamide
CID 110711791

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(1,3-benzoxazol-2-yl)ethyl]-2-pyrazol-1-ylbutanamide?
The IUPAC name of (2S)-N-[2-(1,3-benzoxazol-2-yl)ethyl]-2-pyrazol-1-ylbutanamide (CID 124730361) is (2S)-N-[2-(1,3-benzoxazol-2-yl)ethyl]-2-pyrazol-1-ylbutanamide.
What is the SMILES notation for (2S)-N-[2-(1,3-benzoxazol-2-yl)ethyl]-2-pyrazol-1-ylbutanamide?
The canonical SMILES for (2S)-N-[2-(1,3-benzoxazol-2-yl)ethyl]-2-pyrazol-1-ylbutanamide is CC[C@@H](C(=O)NCCc1nc2ccccc2o1)n1cccn1.
What is the InChIKey of (2S)-N-[2-(1,3-benzoxazol-2-yl)ethyl]-2-pyrazol-1-ylbutanamide?
The InChIKey is PMDDTTNTEOGLQT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-2-13(20-11-5-9-18-20)16(21)17-10-8-15-19-12-6-3-4-7-14(12)22-15/h3-7,9,11,13H,2,8,10H2,1H3,(H,17,21)/t13-/m0/s1.
What are the key properties of (2S)-N-[2-(1,3-benzoxazol-2-yl)ethyl]-2-pyrazol-1-ylbutanamide?
(2S)-N-[2-(1,3-benzoxazol-2-yl)ethyl]-2-pyrazol-1-ylbutanamide has a molecular weight of 298.35 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(1,3-benzoxazol-2-yl)ethyl]-2-pyrazol-1-ylbutanamide is sourced from PubChem (CID 124730361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).