(3R)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazin-2-one

C24H25N5O2S — CID 51929935

IUPAC(3R)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazin-2-one
SMILESCc1nn(-c2ccccc2)c(C)c1[C@@H]1C(=O)NCCN1Cc1nc(-c2cccs2)oc1C
InChIInChI=1S/C24H25N5O2S/c1-15-21(16(2)29(27-15)18-8-5-4-6-9-18)22-23(30)25-11-12-28(22)14-19-17(3)31-24(26-19)20-10-7-13-32-20/h4-10,13,22H,11-12,14H2,1-3H3,(H,25,30)/t22-/m1/s1
InChIKeyRXGQJPKEHJDPHJ-JOCHJYFZSA-N
MW447.56 g/mol
LogP4.19
Rot. Bonds5

About (3R)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazin-2-one

(3R)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazin-2-one (PubChem CID 51929935) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is (3R)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(3R)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazin-2-one
PubChem CID51929935
Molecular FormulaC24H25N5O2S
Molecular Weight447.56 g/mol
Exact Mass447.17
IUPAC Name(3R)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazin-2-one
SMILESCc1nn(-c2ccccc2)c(C)c1[C@@H]1C(=O)NCCN1Cc1nc(-c2cccs2)oc1C
InChIInChI=1S/C24H25N5O2S/c1-15-21(16(2)29(27-15)18-8-5-4-6-9-18)22-23(30)25-11-12-28(22)14-19-17(3)31-24(26-19)20-10-7-13-32-20/h4-10,13,22H,11-12,14H2,1-3H3,(H,25,30)/t22-/m1/s1
InChIKeyRXGQJPKEHJDPHJ-JOCHJYFZSA-N
XLogP4.19
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazin-2-one?
The IUPAC name of (3R)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazin-2-one (CID 51929935) is (3R)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazin-2-one.
What is the SMILES notation for (3R)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazin-2-one?
The canonical SMILES for (3R)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazin-2-one is Cc1nn(-c2ccccc2)c(C)c1[C@@H]1C(=O)NCCN1Cc1nc(-c2cccs2)oc1C.
What is the InChIKey of (3R)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazin-2-one?
The InChIKey is RXGQJPKEHJDPHJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H25N5O2S/c1-15-21(16(2)29(27-15)18-8-5-4-6-9-18)22-23(30)25-11-12-28(22)14-19-17(3)31-24(26-19)20-10-7-13-32-20/h4-10,13,22H,11-12,14H2,1-3H3,(H,25,30)/t22-/m1/s1.
What are the key properties of (3R)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazin-2-one?
(3R)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazin-2-one has a molecular weight of 447.56 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazin-2-one is sourced from PubChem (CID 51929935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).