2-[4-(1H-indazol-6-ylmethyl)piperazin-1-yl]-5-methyl-1,3-benzoxazole

C20H21N5O — CID 127720538

IUPAC2-[4-(1H-indazol-6-ylmethyl)piperazin-1-yl]-5-methyl-1,3-benzoxazole
SMILESCc1ccc2oc(N3CCN(Cc4ccc5cn[nH]c5c4)CC3)nc2c1
InChIInChI=1S/C20H21N5O/c1-14-2-5-19-18(10-14)22-20(26-19)25-8-6-24(7-9-25)13-15-3-4-16-12-21-23-17(16)11-15/h2-5,10-12H,6-9,13H2,1H3,(H,21,23)
InChIKeyYSWXVYUJJQUXJP-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.33
Rot. Bonds3

About 2-[4-(1H-indazol-6-ylmethyl)piperazin-1-yl]-5-methyl-1,3-benzoxazole

2-[4-(1H-indazol-6-ylmethyl)piperazin-1-yl]-5-methyl-1,3-benzoxazole (PubChem CID 127720538) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-[4-(1H-indazol-6-ylmethyl)piperazin-1-yl]-5-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(1H-indazol-6-ylmethyl)piperazin-1-yl]-5-methyl-1,3-benzoxazole
PubChem CID127720538
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name2-[4-(1H-indazol-6-ylmethyl)piperazin-1-yl]-5-methyl-1,3-benzoxazole
SMILESCc1ccc2oc(N3CCN(Cc4ccc5cn[nH]c5c4)CC3)nc2c1
InChIInChI=1S/C20H21N5O/c1-14-2-5-19-18(10-14)22-20(26-19)25-8-6-24(7-9-25)13-15-3-4-16-12-21-23-17(16)11-15/h2-5,10-12H,6-9,13H2,1H3,(H,21,23)
InChIKeyYSWXVYUJJQUXJP-UHFFFAOYSA-N
XLogP3.33
TPSA61.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(5-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-5-methyl-1,3-benzoxazole
CID 122143987
5-[[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-amine;hydrochloride
CID 120900128
[3-[[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120752858
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-5-amine
CID 155516154
3-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982695
N-[[4-(1H-indazol-6-ylmethyl)morpholin-2-yl]methyl]acetamide
CID 126777380
5-methoxy-2-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-1,3-benzoxazole
CID 154762657
2-[4-(2-fluorophenyl)piperazin-1-yl]-5-methyl-1,3-benzoxazole
CID 101403141
5-methyl-2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-1,3-benzoxazole
CID 91643350
2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperazin-1-yl]-5-methyl-1,3-benzoxazole
CID 50964782
N-[1-(1H-indazol-6-ylmethyl)piperidin-4-yl]cyclopropanecarboxamide
CID 136519416
6-methyl-1H-indazole;molecular hydrogen
CID 142103069

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-indazol-6-ylmethyl)piperazin-1-yl]-5-methyl-1,3-benzoxazole?
The IUPAC name of 2-[4-(1H-indazol-6-ylmethyl)piperazin-1-yl]-5-methyl-1,3-benzoxazole (CID 127720538) is 2-[4-(1H-indazol-6-ylmethyl)piperazin-1-yl]-5-methyl-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(1H-indazol-6-ylmethyl)piperazin-1-yl]-5-methyl-1,3-benzoxazole?
The canonical SMILES for 2-[4-(1H-indazol-6-ylmethyl)piperazin-1-yl]-5-methyl-1,3-benzoxazole is Cc1ccc2oc(N3CCN(Cc4ccc5cn[nH]c5c4)CC3)nc2c1.
What is the InChIKey of 2-[4-(1H-indazol-6-ylmethyl)piperazin-1-yl]-5-methyl-1,3-benzoxazole?
The InChIKey is YSWXVYUJJQUXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O/c1-14-2-5-19-18(10-14)22-20(26-19)25-8-6-24(7-9-25)13-15-3-4-16-12-21-23-17(16)11-15/h2-5,10-12H,6-9,13H2,1H3,(H,21,23).
What are the key properties of 2-[4-(1H-indazol-6-ylmethyl)piperazin-1-yl]-5-methyl-1,3-benzoxazole?
2-[4-(1H-indazol-6-ylmethyl)piperazin-1-yl]-5-methyl-1,3-benzoxazole has a molecular weight of 347.42 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-indazol-6-ylmethyl)piperazin-1-yl]-5-methyl-1,3-benzoxazole is sourced from PubChem (CID 127720538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).