(4R,5S)-1-methyl-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one

C16H23N5OS — CID 128971322

IUPAC(4R,5S)-1-methyl-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
SMILESCc1ncsc1CN[C@@H]1CC(=O)N(C)[C@H]1c1c(C)nn(C)c1C
InChIInChI=1S/C16H23N5OS/c1-9-13(23-8-18-9)7-17-12-6-14(22)20(4)16(12)15-10(2)19-21(5)11(15)3/h8,12,16-17H,6-7H2,1-5H3/t12-,16-/m1/s1
InChIKeyPUPJOKOSVQYYJT-MLGOLLRUSA-N
MW333.46 g/mol
LogP1.86
Rot. Bonds4

About (4R,5S)-1-methyl-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one

(4R,5S)-1-methyl-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one (PubChem CID 128971322) has the molecular formula C16H23N5OS and a molecular weight of 333.46 g/mol. Its IUPAC name is (4R,5S)-1-methyl-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-1-methyl-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
PubChem CID128971322
Molecular FormulaC16H23N5OS
Molecular Weight333.46 g/mol
Exact Mass333.16
IUPAC Name(4R,5S)-1-methyl-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
SMILESCc1ncsc1CN[C@@H]1CC(=O)N(C)[C@H]1c1c(C)nn(C)c1C
InChIInChI=1S/C16H23N5OS/c1-9-13(23-8-18-9)7-17-12-6-14(22)20(4)16(12)15-10(2)19-21(5)11(15)3/h8,12,16-17H,6-7H2,1-5H3/t12-,16-/m1/s1
InChIKeyPUPJOKOSVQYYJT-MLGOLLRUSA-N
XLogP1.86
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4R,5S)-4-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethylamino)-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
CID 128998217
(4R,5S)-1-methyl-4-[(1-propyltetrazol-5-yl)methylamino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
CID 129005623
(4R,5S)-1-methyl-4-[[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylamino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
CID 129339635
(4R,5S)-1-methyl-4-[2-(2H-triazol-4-yl)ethylamino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
CID 138057953
(4R,5S)-4-[(5-butyl-1,2,4-oxadiazol-3-yl)methylamino]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
CID 129005622
(4R,5S)-1-methyl-4-[(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
CID 129002337
(4S,5R)-1-methyl-4-[(1,3-thiazol-4-ylmethylamino)methyl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
CID 128965855
(4R,5S)-1-methyl-4-(5,6,7,8-tetrahydroquinazolin-4-ylamino)-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
CID 128967312
(4R,5S)-4-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
CID 129338216
(4R,5S)-1-methyl-4-[(2-propan-2-ylpyrimidin-4-yl)amino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
CID 129004495
(4R,5S)-1-methyl-4-[[(2R)-1-pyrazol-1-ylpropan-2-yl]amino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
CID 129338780
(4S,5R)-4-[[(2-cyclopropyl-1,3-thiazol-4-yl)methylamino]methyl]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
CID 128965031

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-1-methyl-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one?
The IUPAC name of (4R,5S)-1-methyl-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one (CID 128971322) is (4R,5S)-1-methyl-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one.
What is the SMILES notation for (4R,5S)-1-methyl-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one?
The canonical SMILES for (4R,5S)-1-methyl-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one is Cc1ncsc1CN[C@@H]1CC(=O)N(C)[C@H]1c1c(C)nn(C)c1C.
What is the InChIKey of (4R,5S)-1-methyl-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one?
The InChIKey is PUPJOKOSVQYYJT-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H23N5OS/c1-9-13(23-8-18-9)7-17-12-6-14(22)20(4)16(12)15-10(2)19-21(5)11(15)3/h8,12,16-17H,6-7H2,1-5H3/t12-,16-/m1/s1.
What are the key properties of (4R,5S)-1-methyl-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one?
(4R,5S)-1-methyl-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one has a molecular weight of 333.46 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-1-methyl-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 128971322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).