(5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-1-(1-phenylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C23H22N4O4 — CID 42368144

IUPAC(5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-1-(1-phenylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CC(Cc2ccc3c(c2)OCO3)=NO1)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C23H22N4O4/c1-15(17-12-24-27(13-17)19-5-3-2-4-6-19)25-23(28)22-11-18(26-31-22)9-16-7-8-20-21(10-16)30-14-29-20/h2-8,10,12-13,15,22H,9,11,14H2,1H3,(H,25,28)/t15-,22-/m0/s1
InChIKeyYAXYSKYSNNNTDW-NYHFZMIOSA-N
MW418.45 g/mol
LogP3.17
Rot. Bonds6

About (5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-1-(1-phenylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

(5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-1-(1-phenylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 42368144) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is (5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-1-(1-phenylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-1-(1-phenylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID42368144
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name(5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-1-(1-phenylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CC(Cc2ccc3c(c2)OCO3)=NO1)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C23H22N4O4/c1-15(17-12-24-27(13-17)19-5-3-2-4-6-19)25-23(28)22-11-18(26-31-22)9-16-7-8-20-21(10-16)30-14-29-20/h2-8,10,12-13,15,22H,9,11,14H2,1H3,(H,25,28)/t15-,22-/m0/s1
InChIKeyYAXYSKYSNNNTDW-NYHFZMIOSA-N
XLogP3.17
TPSA86.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 18143612
(5S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 42367205
(5R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 42367208
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 26330704
[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1,2-oxazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 26277287
3-(1,3-benzodioxol-5-ylmethyl)-N-(oxolan-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 118757413
(5R)-3-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-3-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 26396780
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 26326357
3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]urea
CID 41215402
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 42499881
(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 46534299
3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-(1-phenylethyl)propanamide
CID 50768256

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-1-(1-phenylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of (5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-1-(1-phenylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 42368144) is (5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-1-(1-phenylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-1-(1-phenylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for (5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-1-(1-phenylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is C[C@H](NC(=O)[C@@H]1CC(Cc2ccc3c(c2)OCO3)=NO1)c1cnn(-c2ccccc2)c1.
What is the InChIKey of (5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-1-(1-phenylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is YAXYSKYSNNNTDW-NYHFZMIOSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-15(17-12-24-27(13-17)19-5-3-2-4-6-19)25-23(28)22-11-18(26-31-22)9-16-7-8-20-21(10-16)30-14-29-20/h2-8,10,12-13,15,22H,9,11,14H2,1H3,(H,25,28)/t15-,22-/m0/s1.
What are the key properties of (5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-1-(1-phenylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-1-(1-phenylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 418.45 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-1-(1-phenylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 42368144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).