2-methyl-5-[4-[2-(4-methylquinolin-2-yl)sulfanylacetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile

C21H21N5O2S — CID 38745502

IUPAC2-methyl-5-[4-[2-(4-methylquinolin-2-yl)sulfanylacetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESCc1nc(C#N)c(N2CCN(C(=O)CSc3cc(C)c4ccccc4n3)CC2)o1
InChIInChI=1S/C21H21N5O2S/c1-14-11-19(24-17-6-4-3-5-16(14)17)29-13-20(27)25-7-9-26(10-8-25)21-18(12-22)23-15(2)28-21/h3-6,11H,7-10,13H2,1-2H3
InChIKeyUXSHRTQEYUMOEN-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.15
Rot. Bonds4

About 2-methyl-5-[4-[2-(4-methylquinolin-2-yl)sulfanylacetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile

2-methyl-5-[4-[2-(4-methylquinolin-2-yl)sulfanylacetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 38745502) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 2-methyl-5-[4-[2-(4-methylquinolin-2-yl)sulfanylacetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-methyl-5-[4-[2-(4-methylquinolin-2-yl)sulfanylacetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
PubChem CID38745502
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name2-methyl-5-[4-[2-(4-methylquinolin-2-yl)sulfanylacetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESCc1nc(C#N)c(N2CCN(C(=O)CSc3cc(C)c4ccccc4n3)CC2)o1
InChIInChI=1S/C21H21N5O2S/c1-14-11-19(24-17-6-4-3-5-16(14)17)29-13-20(27)25-7-9-26(10-8-25)21-18(12-22)23-15(2)28-21/h3-6,11H,7-10,13H2,1-2H3
InChIKeyUXSHRTQEYUMOEN-UHFFFAOYSA-N
XLogP3.15
TPSA86.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[4-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 38745140
5-[4-[2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 46687069
2-methyl-5-[4-[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 38745534
N-benzyl-1-[2-[4-(4-cyano-2-methyl-1,3-oxazol-5-yl)piperazin-1-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 38802505
2-methyl-5-[4-[2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 38745729
5-[4-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 55733167
5-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 38801996
2-methyl-5-[4-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 46687078
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone
CID 863275
sodium 2-(4-methylquinolin-2-yl)sulfanylacetate
CID 23698351
5-[4-[2-(4-methoxypiperidin-1-yl)acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 78871362
5-[4-[2-[(4-ethylphenyl)methyl-methylamino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 36924762

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-[2-(4-methylquinolin-2-yl)sulfanylacetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-methyl-5-[4-[2-(4-methylquinolin-2-yl)sulfanylacetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile (CID 38745502) is 2-methyl-5-[4-[2-(4-methylquinolin-2-yl)sulfanylacetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-methyl-5-[4-[2-(4-methylquinolin-2-yl)sulfanylacetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-methyl-5-[4-[2-(4-methylquinolin-2-yl)sulfanylacetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile is Cc1nc(C#N)c(N2CCN(C(=O)CSc3cc(C)c4ccccc4n3)CC2)o1.
What is the InChIKey of 2-methyl-5-[4-[2-(4-methylquinolin-2-yl)sulfanylacetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The InChIKey is UXSHRTQEYUMOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-14-11-19(24-17-6-4-3-5-16(14)17)29-13-20(27)25-7-9-26(10-8-25)21-18(12-22)23-15(2)28-21/h3-6,11H,7-10,13H2,1-2H3.
What are the key properties of 2-methyl-5-[4-[2-(4-methylquinolin-2-yl)sulfanylacetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
2-methyl-5-[4-[2-(4-methylquinolin-2-yl)sulfanylacetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 407.50 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-[2-(4-methylquinolin-2-yl)sulfanylacetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 38745502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).