N-[2-[2-[4-[(2-methyltetrazol-5-yl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide;tetrakis(yttrium)

About N-[2-[2-[4-[(2-methyltetrazol-5-yl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide;tetrakis(yttrium)

N-[2-[2-[4-[(2-methyltetrazol-5-yl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide;tetrakis(yttrium) (PubChem CID 167408017) has the molecular formula C22H22N9O3Y4- and a molecular weight of 816.10 g/mol. Its IUPAC name is N-[2-[2-[4-[(2-methyltetrazol-5-yl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide;tetrakis(yttrium).

Molecular Properties

Compound Name	N-[2-[2-[4-[(2-methyltetrazol-5-yl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide;tetrakis(yttrium)
PubChem CID	167408017
Molecular Formula	C22H22N9O3Y4-
Molecular Weight	816.10 g/mol
Exact Mass	815.81
IUPAC Name	N-[2-[2-[4-[(2-methyltetrazol-5-yl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide;tetrakis(yttrium)
SMILES	CC(=O)Nc1ccc2oc(-c3ccnc(C(=O)N4CCN([CH-]c5nnn(C)n5)CC4)c3)nc2c1.[Y].[Y].[Y].[Y]
InChI	InChI=1S/C22H22N9O3.4Y/c1-14(32)24-16-3-4-19-17(12-16)25-21(34-19)15-5-6-23-18(11-15)22(33)31-9-7-30(8-10-31)13-20-26-28-29(2)27-20;;;;/h3-6,11-13H,7-10H2,1-2H3,(H,24,32);;;;/q-1;;;;
InChIKey	QRLUBNGKYNOCTC-UHFFFAOYSA-N
XLogP	1.33
TPSA	135.17 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	5
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	816.10
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-[(2-methyltetrazol-5-yl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide;tetrakis(yttrium)?

The IUPAC name of N-[2-[2-[4-[(2-methyltetrazol-5-yl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide;tetrakis(yttrium) (CID 167408017) is N-[2-[2-[4-[(2-methyltetrazol-5-yl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide;tetrakis(yttrium).

What is the SMILES notation for N-[2-[2-[4-[(2-methyltetrazol-5-yl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide;tetrakis(yttrium)?

The canonical SMILES for N-[2-[2-[4-[(2-methyltetrazol-5-yl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide;tetrakis(yttrium) is CC(=O)Nc1ccc2oc(-c3ccnc(C(=O)N4CCN([CH-]c5nnn(C)n5)CC4)c3)nc2c1.[Y].[Y].[Y].[Y].

What is the InChIKey of N-[2-[2-[4-[(2-methyltetrazol-5-yl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide;tetrakis(yttrium)?

The InChIKey is QRLUBNGKYNOCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N9O3.4Y/c1-14(32)24-16-3-4-19-17(12-16)25-21(34-19)15-5-6-23-18(11-15)22(33)31-9-7-30(8-10-31)13-20-26-28-29(2)27-20;;;;/h3-6,11-13H,7-10H2,1-2H3,(H,24,32);;;;/q-1;;;;.

What are the key properties of N-[2-[2-[4-[(2-methyltetrazol-5-yl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide;tetrakis(yttrium)?

N-[2-[2-[4-[(2-methyltetrazol-5-yl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide;tetrakis(yttrium) has a molecular weight of 816.10 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[4-[(2-methyltetrazol-5-yl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide;tetrakis(yttrium) is sourced from PubChem (CID 167408017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).