N-(1-phenyl-4,5,6,7-tetrahydroindazol-4-yl)-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide

C21H22N4O2 — CID 129104756

IUPACN-(1-phenyl-4,5,6,7-tetrahydroindazol-4-yl)-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide
SMILESO=C(NC1CCCc2c1cnn2-c1ccccc1)c1onc2c1CCCC2
InChIInChI=1S/C21H22N4O2/c26-21(20-15-9-4-5-10-18(15)24-27-20)23-17-11-6-12-19-16(17)13-22-25(19)14-7-2-1-3-8-14/h1-3,7-8,13,17H,4-6,9-12H2,(H,23,26)
InChIKeyOBJBHYSTPOEYTF-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.55
Rot. Bonds3

About N-(1-phenyl-4,5,6,7-tetrahydroindazol-4-yl)-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide

N-(1-phenyl-4,5,6,7-tetrahydroindazol-4-yl)-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide (PubChem CID 129104756) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is N-(1-phenyl-4,5,6,7-tetrahydroindazol-4-yl)-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-phenyl-4,5,6,7-tetrahydroindazol-4-yl)-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide
PubChem CID129104756
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC NameN-(1-phenyl-4,5,6,7-tetrahydroindazol-4-yl)-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide
SMILESO=C(NC1CCCc2c1cnn2-c1ccccc1)c1onc2c1CCCC2
InChIInChI=1S/C21H22N4O2/c26-21(20-15-9-4-5-10-18(15)24-27-20)23-17-11-6-12-19-16(17)13-22-25(19)14-7-2-1-3-8-14/h1-3,7-8,13,17H,4-6,9-12H2,(H,23,26)
InChIKeyOBJBHYSTPOEYTF-UHFFFAOYSA-N
XLogP3.55
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-phenyl-4,5,6,7-tetrahydroindazol-4-yl)-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide?
The IUPAC name of N-(1-phenyl-4,5,6,7-tetrahydroindazol-4-yl)-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide (CID 129104756) is N-(1-phenyl-4,5,6,7-tetrahydroindazol-4-yl)-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide.
What is the SMILES notation for N-(1-phenyl-4,5,6,7-tetrahydroindazol-4-yl)-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide?
The canonical SMILES for N-(1-phenyl-4,5,6,7-tetrahydroindazol-4-yl)-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide is O=C(NC1CCCc2c1cnn2-c1ccccc1)c1onc2c1CCCC2.
What is the InChIKey of N-(1-phenyl-4,5,6,7-tetrahydroindazol-4-yl)-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide?
The InChIKey is OBJBHYSTPOEYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c26-21(20-15-9-4-5-10-18(15)24-27-20)23-17-11-6-12-19-16(17)13-22-25(19)14-7-2-1-3-8-14/h1-3,7-8,13,17H,4-6,9-12H2,(H,23,26).
What are the key properties of N-(1-phenyl-4,5,6,7-tetrahydroindazol-4-yl)-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide?
N-(1-phenyl-4,5,6,7-tetrahydroindazol-4-yl)-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide has a molecular weight of 362.43 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenyl-4,5,6,7-tetrahydroindazol-4-yl)-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide is sourced from PubChem (CID 129104756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).