N-[(2-pyridin-3-yl-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C19H18N4O2 — CID 121177590

IUPACN-[(2-pyridin-3-yl-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESO=C(NCc1cccnc1-c1cccnc1)c1noc2c1CCCC2
InChIInChI=1S/C19H18N4O2/c24-19(18-15-7-1-2-8-16(15)25-23-18)22-12-14-6-4-10-21-17(14)13-5-3-9-20-11-13/h3-6,9-11H,1-2,7-8,12H2,(H,22,24)
InChIKeyRQBHADCHVYQSNM-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.94
Rot. Bonds4

About N-[(2-pyridin-3-yl-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

N-[(2-pyridin-3-yl-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 121177590) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is N-[(2-pyridin-3-yl-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2-pyridin-3-yl-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID121177590
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC NameN-[(2-pyridin-3-yl-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESO=C(NCc1cccnc1-c1cccnc1)c1noc2c1CCCC2
InChIInChI=1S/C19H18N4O2/c24-19(18-15-7-1-2-8-16(15)25-23-18)22-12-14-6-4-10-21-17(14)13-5-3-9-20-11-13/h3-6,9-11H,1-2,7-8,12H2,(H,22,24)
InChIKeyRQBHADCHVYQSNM-UHFFFAOYSA-N
XLogP2.94
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-pyridin-3-yl-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-[(2-pyridin-3-yl-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 121177590) is N-[(2-pyridin-3-yl-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-[(2-pyridin-3-yl-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-[(2-pyridin-3-yl-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is O=C(NCc1cccnc1-c1cccnc1)c1noc2c1CCCC2.
What is the InChIKey of N-[(2-pyridin-3-yl-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is RQBHADCHVYQSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2/c24-19(18-15-7-1-2-8-16(15)25-23-18)22-12-14-6-4-10-21-17(14)13-5-3-9-20-11-13/h3-6,9-11H,1-2,7-8,12H2,(H,22,24).
What are the key properties of N-[(2-pyridin-3-yl-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
N-[(2-pyridin-3-yl-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 334.38 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-pyridin-3-yl-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 121177590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).