(2-methyl-1,3-benzoxazol-6-yl)-[3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone

C22H27N5O2 — CID 154741721

IUPAC(2-methyl-1,3-benzoxazol-6-yl)-[3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
SMILESCc1nc2ccc(C(=O)N3CCCC(c4[nH]ncc4CN4CCCC4)C3)cc2o1
InChIInChI=1S/C22H27N5O2/c1-15-24-19-7-6-16(11-20(19)29-15)22(28)27-10-4-5-17(14-27)21-18(12-23-25-21)13-26-8-2-3-9-26/h6-7,11-12,17H,2-5,8-10,13-14H2,1H3,(H,23,25)
InChIKeyLSPUJRHGDBJJPY-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.47
Rot. Bonds4

About (2-methyl-1,3-benzoxazol-6-yl)-[3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone

(2-methyl-1,3-benzoxazol-6-yl)-[3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone (PubChem CID 154741721) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is (2-methyl-1,3-benzoxazol-6-yl)-[3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-methyl-1,3-benzoxazol-6-yl)-[3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
PubChem CID154741721
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name(2-methyl-1,3-benzoxazol-6-yl)-[3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
SMILESCc1nc2ccc(C(=O)N3CCCC(c4[nH]ncc4CN4CCCC4)C3)cc2o1
InChIInChI=1S/C22H27N5O2/c1-15-24-19-7-6-16(11-20(19)29-15)22(28)27-10-4-5-17(14-27)21-18(12-23-25-21)13-26-8-2-3-9-26/h6-7,11-12,17H,2-5,8-10,13-14H2,1H3,(H,23,25)
InChIKeyLSPUJRHGDBJJPY-UHFFFAOYSA-N
XLogP3.47
TPSA78.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

cyclopropyl-[4-(2-methyl-1,3-benzoxazole-6-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110806533
(4-benzylpiperazin-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone
CID 110765233
(2-methyl-1,3-benzoxazol-6-yl)-spiro[4,5-dihydro-1H-cyclopenta[d]pyrazole-6,3'-piperidine]-1'-ylmethanone
CID 163313939
[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-[3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 128664433
(3-ethoxy-2-pyridinyl)-[3-[4-(morpholin-4-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 126817567
2-[(2-chlorophenyl)methoxy]-1-[(3R)-3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
CID 124882753
(2-methyl-1,3-benzoxazol-6-yl)-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816041
(2S)-2-(2-fluorophenyl)-2-methoxy-1-[(3S)-3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one
CID 124729097
4-[[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
CID 56758097
[4-[(dimethylamino)methyl]phenyl]-[(3S)-3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 124945852
4-[(3R)-1-(2H-benzotriazole-5-carbonyl)piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136861424
1,3-benzodioxol-5-yl-[(3R)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 124961819

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-benzoxazol-6-yl)-[3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone?
The IUPAC name of (2-methyl-1,3-benzoxazol-6-yl)-[3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone (CID 154741721) is (2-methyl-1,3-benzoxazol-6-yl)-[3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2-methyl-1,3-benzoxazol-6-yl)-[3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2-methyl-1,3-benzoxazol-6-yl)-[3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone is Cc1nc2ccc(C(=O)N3CCCC(c4[nH]ncc4CN4CCCC4)C3)cc2o1.
What is the InChIKey of (2-methyl-1,3-benzoxazol-6-yl)-[3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone?
The InChIKey is LSPUJRHGDBJJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-15-24-19-7-6-16(11-20(19)29-15)22(28)27-10-4-5-17(14-27)21-18(12-23-25-21)13-26-8-2-3-9-26/h6-7,11-12,17H,2-5,8-10,13-14H2,1H3,(H,23,25).
What are the key properties of (2-methyl-1,3-benzoxazol-6-yl)-[3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone?
(2-methyl-1,3-benzoxazol-6-yl)-[3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone has a molecular weight of 393.49 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-benzoxazol-6-yl)-[3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 154741721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).