N-[[(3S)-3-hydroxy-1-pyrazin-2-ylpyrrolidin-3-yl]methyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C18H23N5O3 — CID 124964290

IUPACN-[[(3S)-3-hydroxy-1-pyrazin-2-ylpyrrolidin-3-yl]methyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCN(C[C@]1(O)CCN(c2cnccn2)C1)C(=O)c1noc2c1CCCC2
InChIInChI=1S/C18H23N5O3/c1-22(17(24)16-13-4-2-3-5-14(13)26-21-16)11-18(25)6-9-23(12-18)15-10-19-7-8-20-15/h7-8,10,25H,2-6,9,11-12H2,1H3/t18-/m1/s1
InChIKeyHWMWJTSWAOTHGQ-GOSISDBHSA-N
MW357.41 g/mol
LogP1.06
Rot. Bonds4

About N-[[(3S)-3-hydroxy-1-pyrazin-2-ylpyrrolidin-3-yl]methyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

N-[[(3S)-3-hydroxy-1-pyrazin-2-ylpyrrolidin-3-yl]methyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 124964290) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is N-[[(3S)-3-hydroxy-1-pyrazin-2-ylpyrrolidin-3-yl]methyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-3-hydroxy-1-pyrazin-2-ylpyrrolidin-3-yl]methyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID124964290
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC NameN-[[(3S)-3-hydroxy-1-pyrazin-2-ylpyrrolidin-3-yl]methyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCN(C[C@]1(O)CCN(c2cnccn2)C1)C(=O)c1noc2c1CCCC2
InChIInChI=1S/C18H23N5O3/c1-22(17(24)16-13-4-2-3-5-14(13)26-21-16)11-18(25)6-9-23(12-18)15-10-19-7-8-20-15/h7-8,10,25H,2-6,9,11-12H2,1H3/t18-/m1/s1
InChIKeyHWMWJTSWAOTHGQ-GOSISDBHSA-N
XLogP1.06
TPSA95.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-3-hydroxy-1-pyrazin-2-ylpyrrolidin-3-yl]methyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-[[(3S)-3-hydroxy-1-pyrazin-2-ylpyrrolidin-3-yl]methyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 124964290) is N-[[(3S)-3-hydroxy-1-pyrazin-2-ylpyrrolidin-3-yl]methyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-[[(3S)-3-hydroxy-1-pyrazin-2-ylpyrrolidin-3-yl]methyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-[[(3S)-3-hydroxy-1-pyrazin-2-ylpyrrolidin-3-yl]methyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is CN(C[C@]1(O)CCN(c2cnccn2)C1)C(=O)c1noc2c1CCCC2.
What is the InChIKey of N-[[(3S)-3-hydroxy-1-pyrazin-2-ylpyrrolidin-3-yl]methyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is HWMWJTSWAOTHGQ-GOSISDBHSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-22(17(24)16-13-4-2-3-5-14(13)26-21-16)11-18(25)6-9-23(12-18)15-10-19-7-8-20-15/h7-8,10,25H,2-6,9,11-12H2,1H3/t18-/m1/s1.
What are the key properties of N-[[(3S)-3-hydroxy-1-pyrazin-2-ylpyrrolidin-3-yl]methyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
N-[[(3S)-3-hydroxy-1-pyrazin-2-ylpyrrolidin-3-yl]methyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 357.41 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-3-hydroxy-1-pyrazin-2-ylpyrrolidin-3-yl]methyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 124964290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).