(3S)-1-methyl-4-(6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one

C24H23N5O2S — CID 125021446

IUPAC(3S)-1-methyl-4-(6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one
SMILESCc1cnc2c(C(=O)N3CCN(C)C(=O)[C@@H]3Cc3ccc(-c4cccs4)cc3)cnn2c1
InChIInChI=1S/C24H23N5O2S/c1-16-13-25-22-19(14-26-29(22)15-16)23(30)28-10-9-27(2)24(31)20(28)12-17-5-7-18(8-6-17)21-4-3-11-32-21/h3-8,11,13-15,20H,9-10,12H2,1-2H3/t20-/m0/s1
InChIKeyYJTAYQTUMAYMIJ-FQEVSTJZSA-N
MW445.55 g/mol
LogP3.29
Rot. Bonds4

About (3S)-1-methyl-4-(6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one

(3S)-1-methyl-4-(6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one (PubChem CID 125021446) has the molecular formula C24H23N5O2S and a molecular weight of 445.55 g/mol. Its IUPAC name is (3S)-1-methyl-4-(6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-1-methyl-4-(6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one
PubChem CID125021446
Molecular FormulaC24H23N5O2S
Molecular Weight445.55 g/mol
Exact Mass445.16
IUPAC Name(3S)-1-methyl-4-(6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one
SMILESCc1cnc2c(C(=O)N3CCN(C)C(=O)[C@@H]3Cc3ccc(-c4cccs4)cc3)cnn2c1
InChIInChI=1S/C24H23N5O2S/c1-16-13-25-22-19(14-26-29(22)15-16)23(30)28-10-9-27(2)24(31)20(28)12-17-5-7-18(8-6-17)21-4-3-11-32-21/h3-8,11,13-15,20H,9-10,12H2,1-2H3/t20-/m0/s1
InChIKeyYJTAYQTUMAYMIJ-FQEVSTJZSA-N
XLogP3.29
TPSA70.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-methyl-3-oxo-2-[(4-thiophen-2-ylphenyl)methyl]piperazine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one
CID 110088215
(3S)-1-methyl-4-[2-[[(2R)-oxolan-2-yl]methoxy]acetyl]-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one
CID 124994300
(3R)-4-(1-ethylpyrazol-4-yl)sulfonyl-1-methyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one
CID 124993090
(3R)-4-(quinoline-5-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one
CID 125014580
(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)-(2-pyridin-2-ylpyrrolidin-1-yl)methanone
CID 56873890
[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 70710006
(6R)-1-(cyclopentanecarbonyl)-4-methyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92608405
1-(cyclopentanecarbonyl)-4-methyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230007
(3R)-4-(1,5-dimethylpyrazole-4-carbonyl)-3-[(4-phenylphenyl)methyl]-1-propylpiperazin-2-one
CID 95811704
(3S)-4-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetyl]-1-ethyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one
CID 124971646
(3R)-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-1-prop-2-enyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one
CID 124941626
(6S)-1-(5-methylpyrazine-2-carbonyl)-4-propyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92587074

Frequently Asked Questions

What is the IUPAC name of (3S)-1-methyl-4-(6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one?
The IUPAC name of (3S)-1-methyl-4-(6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one (CID 125021446) is (3S)-1-methyl-4-(6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for (3S)-1-methyl-4-(6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one?
The canonical SMILES for (3S)-1-methyl-4-(6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one is Cc1cnc2c(C(=O)N3CCN(C)C(=O)[C@@H]3Cc3ccc(-c4cccs4)cc3)cnn2c1.
What is the InChIKey of (3S)-1-methyl-4-(6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one?
The InChIKey is YJTAYQTUMAYMIJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H23N5O2S/c1-16-13-25-22-19(14-26-29(22)15-16)23(30)28-10-9-27(2)24(31)20(28)12-17-5-7-18(8-6-17)21-4-3-11-32-21/h3-8,11,13-15,20H,9-10,12H2,1-2H3/t20-/m0/s1.
What are the key properties of (3S)-1-methyl-4-(6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one?
(3S)-1-methyl-4-(6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one has a molecular weight of 445.55 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-methyl-4-(6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 125021446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).