2-[[(2S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxopiperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C22H23N7O2S — CID 51642930

IUPAC2-[[(2S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxopiperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(CN3CCNC(=O)[C@@H]3c3c(C)nn(-c4ccccc4)c3C)sc2n1
InChIInChI=1S/C22H23N7O2S/c1-13-11-18(30)29-22(24-13)32-17(26-29)12-27-10-9-23-21(31)20(27)19-14(2)25-28(15(19)3)16-7-5-4-6-8-16/h4-8,11,20H,9-10,12H2,1-3H3,(H,23,31)/t20-/m0/s1
InChIKeyGXJLJOMSCIDOSW-FQEVSTJZSA-N
MW449.54 g/mol
LogP1.94
Rot. Bonds4

About 2-[[(2S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxopiperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[[(2S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxopiperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 51642930) has the molecular formula C22H23N7O2S and a molecular weight of 449.54 g/mol. Its IUPAC name is 2-[[(2S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxopiperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[[(2S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxopiperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID51642930
Molecular FormulaC22H23N7O2S
Molecular Weight449.54 g/mol
Exact Mass449.16
IUPAC Name2-[[(2S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxopiperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(CN3CCNC(=O)[C@@H]3c3c(C)nn(-c4ccccc4)c3C)sc2n1
InChIInChI=1S/C22H23N7O2S/c1-13-11-18(30)29-22(24-13)32-17(26-29)12-27-10-9-23-21(31)20(27)19-14(2)25-28(15(19)3)16-7-5-4-6-8-16/h4-8,11,20H,9-10,12H2,1-3H3,(H,23,31)/t20-/m0/s1
InChIKeyGXJLJOMSCIDOSW-FQEVSTJZSA-N
XLogP1.94
TPSA97.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[(4-methylphenyl)methyl]piperazin-2-one
CID 18199936
7-[[(2R)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxopiperazin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 92852382
2-[(2R)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxopiperazin-1-yl]acetamide
CID 35878494
4-[(4-tert-butylphenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one
CID 18207338
(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
(3S)-4-[(2-chloro-6-fluorophenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one
CID 8023529
4-[2-(3,5-dimethylphenoxy)ethyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one
CID 18199935
(3R)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-2-one
CID 51924712
(3S)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-2-one
CID 51924714
(3R)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-propan-2-ylpiperazin-2-one
CID 8023519
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8882174
(3S)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[2-(2-fluorophenoxy)ethyl]piperazin-2-one
CID 31666134

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxopiperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[[(2S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxopiperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 51642930) is 2-[[(2S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxopiperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[[(2S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxopiperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[[(2S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxopiperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1cc(=O)n2nc(CN3CCNC(=O)[C@@H]3c3c(C)nn(-c4ccccc4)c3C)sc2n1.
What is the InChIKey of 2-[[(2S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxopiperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is GXJLJOMSCIDOSW-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H23N7O2S/c1-13-11-18(30)29-22(24-13)32-17(26-29)12-27-10-9-23-21(31)20(27)19-14(2)25-28(15(19)3)16-7-5-4-6-8-16/h4-8,11,20H,9-10,12H2,1-3H3,(H,23,31)/t20-/m0/s1.
What are the key properties of 2-[[(2S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxopiperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[[(2S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxopiperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 449.54 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxopiperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 51642930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).