[4-[5-methyl-4-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C26H25N5O2S — CID 20916852

IUPAC[4-[5-methyl-4-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCc1oc(-c2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc2)nc1CSc1ccccc1
InChIInChI=1S/C26H25N5O2S/c1-19-23(18-34-22-6-3-2-4-7-22)29-24(33-19)20-8-10-21(11-9-20)25(32)30-14-16-31(17-15-30)26-27-12-5-13-28-26/h2-13H,14-18H2,1H3
InChIKeyMJQRCDPAWYYLCP-UHFFFAOYSA-N
MW471.59 g/mol
LogP4.69
Rot. Bonds6

About [4-[5-methyl-4-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[4-[5-methyl-4-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 20916852) has the molecular formula C26H25N5O2S and a molecular weight of 471.59 g/mol. Its IUPAC name is [4-[5-methyl-4-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[5-methyl-4-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID20916852
Molecular FormulaC26H25N5O2S
Molecular Weight471.59 g/mol
Exact Mass471.17
IUPAC Name[4-[5-methyl-4-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCc1oc(-c2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc2)nc1CSc1ccccc1
InChIInChI=1S/C26H25N5O2S/c1-19-23(18-34-22-6-3-2-4-7-22)29-24(33-19)20-8-10-21(11-9-20)25(32)30-14-16-31(17-15-30)26-27-12-5-13-28-26/h2-13H,14-18H2,1H3
InChIKeyMJQRCDPAWYYLCP-UHFFFAOYSA-N
XLogP4.69
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-methyl-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]benzoic acid
CID 20955738
4-[4-[(4-ethylphenyl)sulfanylmethyl]-5-methyl-1,3-oxazol-2-yl]benzoic acid
CID 53213346
N-butyl-4-[5-methyl-4-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]benzamide
CID 20916826
[4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 20917031
2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 5307495
N-(4-ethoxyphenyl)-4-[5-methyl-4-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]benzamide
CID 46277718
2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110355852
N-[(2-ethoxyphenyl)methyl]-4-[5-methyl-4-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]benzamide
CID 20916833
[1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 122176558
2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide
CID 69179392
phenyl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
CID 39998474
2-[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110355851

Frequently Asked Questions

What is the IUPAC name of [4-[5-methyl-4-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [4-[5-methyl-4-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 20916852) is [4-[5-methyl-4-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[5-methyl-4-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[5-methyl-4-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is Cc1oc(-c2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc2)nc1CSc1ccccc1.
What is the InChIKey of [4-[5-methyl-4-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is MJQRCDPAWYYLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2S/c1-19-23(18-34-22-6-3-2-4-7-22)29-24(33-19)20-8-10-21(11-9-20)25(32)30-14-16-31(17-15-30)26-27-12-5-13-28-26/h2-13H,14-18H2,1H3.
What are the key properties of [4-[5-methyl-4-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[4-[5-methyl-4-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 471.59 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-methyl-4-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 20916852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).