2-methyl-5-[4-[2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile

C21H24N6O3S — CID 55609383

IUPAC2-methyl-5-[4-[2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESCc1nc(C#N)c(N2CCN(C(=O)CSc3ccc(C(=O)N4CCCC4)cn3)CC2)o1
InChIInChI=1S/C21H24N6O3S/c1-15-24-17(12-22)21(30-15)27-10-8-25(9-11-27)19(28)14-31-18-5-4-16(13-23-18)20(29)26-6-2-3-7-26/h4-5,13H,2-3,6-11,14H2,1H3
InChIKeyZJEKEOATFZNYRI-UHFFFAOYSA-N
MW440.53 g/mol
LogP1.93
Rot. Bonds5

About 2-methyl-5-[4-[2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile

2-methyl-5-[4-[2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 55609383) has the molecular formula C21H24N6O3S and a molecular weight of 440.53 g/mol. Its IUPAC name is 2-methyl-5-[4-[2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-methyl-5-[4-[2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
PubChem CID55609383
Molecular FormulaC21H24N6O3S
Molecular Weight440.53 g/mol
Exact Mass440.16
IUPAC Name2-methyl-5-[4-[2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESCc1nc(C#N)c(N2CCN(C(=O)CSc3ccc(C(=O)N4CCCC4)cn3)CC2)o1
InChIInChI=1S/C21H24N6O3S/c1-15-24-17(12-22)21(30-15)27-10-8-25(9-11-27)19(28)14-31-18-5-4-16(13-23-18)20(29)26-6-2-3-7-26/h4-5,13H,2-3,6-11,14H2,1H3
InChIKeyZJEKEOATFZNYRI-UHFFFAOYSA-N
XLogP1.93
TPSA106.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-[2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-methyl-5-[4-[2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile (CID 55609383) is 2-methyl-5-[4-[2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-methyl-5-[4-[2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-methyl-5-[4-[2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile is Cc1nc(C#N)c(N2CCN(C(=O)CSc3ccc(C(=O)N4CCCC4)cn3)CC2)o1.
What is the InChIKey of 2-methyl-5-[4-[2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The InChIKey is ZJEKEOATFZNYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3S/c1-15-24-17(12-22)21(30-15)27-10-8-25(9-11-27)19(28)14-31-18-5-4-16(13-23-18)20(29)26-6-2-3-7-26/h4-5,13H,2-3,6-11,14H2,1H3.
What are the key properties of 2-methyl-5-[4-[2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
2-methyl-5-[4-[2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 440.53 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-[2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 55609383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).