[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[5-[(2S)-oxolan-2-yl]thiophen-2-yl]methanone

C20H25N3O2S — CID 95896182

IUPAC[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[5-[(2S)-oxolan-2-yl]thiophen-2-yl]methanone
SMILESCc1cccnc1CN1CCN(C(=O)c2ccc([C@@H]3CCCO3)s2)CC1
InChIInChI=1S/C20H25N3O2S/c1-15-4-2-8-21-16(15)14-22-9-11-23(12-10-22)20(24)19-7-6-18(26-19)17-5-3-13-25-17/h2,4,6-8,17H,3,5,9-14H2,1H3/t17-/m0/s1
InChIKeyLKLXRPOHXHACGJ-KRWDZBQOSA-N
MW371.51 g/mol
LogP3.26
Rot. Bonds4

About [4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[5-[(2S)-oxolan-2-yl]thiophen-2-yl]methanone

[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[5-[(2S)-oxolan-2-yl]thiophen-2-yl]methanone (PubChem CID 95896182) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is [4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[5-[(2S)-oxolan-2-yl]thiophen-2-yl]methanone.

Molecular Properties

Compound Name[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[5-[(2S)-oxolan-2-yl]thiophen-2-yl]methanone
PubChem CID95896182
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[5-[(2S)-oxolan-2-yl]thiophen-2-yl]methanone
SMILESCc1cccnc1CN1CCN(C(=O)c2ccc([C@@H]3CCCO3)s2)CC1
InChIInChI=1S/C20H25N3O2S/c1-15-4-2-8-21-16(15)14-22-9-11-23(12-10-22)20(24)19-7-6-18(26-19)17-5-3-13-25-17/h2,4,6-8,17H,3,5,9-14H2,1H3/t17-/m0/s1
InChIKeyLKLXRPOHXHACGJ-KRWDZBQOSA-N
XLogP3.26
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-[5-[(2R)-oxolan-2-yl]thiophen-2-yl]methanone
CID 97155055
[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-[5-[(2S)-oxolan-2-yl]thiophen-2-yl]methanone
CID 97155054
1-(3-methyl-2-pyridinyl)-4-[[5-[(2S)-oxolan-2-yl]thiophen-2-yl]methyl]piperazine
CID 95726464
[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-[5-[(2S)-oxolan-2-yl]thiophen-2-yl]methanone
CID 95131723
cyclopropyl-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methanone
CID 171326322
1-[(3-methyl-2-pyridinyl)methyl]-4-[[5-(oxan-2-yl)furan-2-yl]methyl]piperazine
CID 56900525
[5-(oxolan-2-yl)thiophen-2-yl]-(4-pyridin-4-yloxypiperidin-1-yl)methanone
CID 72842150
[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-(4-piperidin-3-ylphenyl)methanone
CID 72886799
N-cyclopentyl-4-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-4-oxobutanamide
CID 46989818
(5-methoxyfuran-2-yl)-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methanone
CID 70772609
N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
CID 56705354
[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]methanone
CID 70714057

Frequently Asked Questions

What is the IUPAC name of [4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[5-[(2S)-oxolan-2-yl]thiophen-2-yl]methanone?
The IUPAC name of [4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[5-[(2S)-oxolan-2-yl]thiophen-2-yl]methanone (CID 95896182) is [4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[5-[(2S)-oxolan-2-yl]thiophen-2-yl]methanone.
What is the SMILES notation for [4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[5-[(2S)-oxolan-2-yl]thiophen-2-yl]methanone?
The canonical SMILES for [4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[5-[(2S)-oxolan-2-yl]thiophen-2-yl]methanone is Cc1cccnc1CN1CCN(C(=O)c2ccc([C@@H]3CCCO3)s2)CC1.
What is the InChIKey of [4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[5-[(2S)-oxolan-2-yl]thiophen-2-yl]methanone?
The InChIKey is LKLXRPOHXHACGJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-15-4-2-8-21-16(15)14-22-9-11-23(12-10-22)20(24)19-7-6-18(26-19)17-5-3-13-25-17/h2,4,6-8,17H,3,5,9-14H2,1H3/t17-/m0/s1.
What are the key properties of [4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[5-[(2S)-oxolan-2-yl]thiophen-2-yl]methanone?
[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[5-[(2S)-oxolan-2-yl]thiophen-2-yl]methanone has a molecular weight of 371.51 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[5-[(2S)-oxolan-2-yl]thiophen-2-yl]methanone is sourced from PubChem (CID 95896182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).