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

C16H23N5OS — CID 128965855

IUPAC(4S,5R)-1-methyl-4-[(1,3-thiazol-4-ylmethylamino)methyl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
SMILESCc1nn(C)c(C)c1[C@H]1[C@H](CNCc2cscn2)CC(=O)N1C
InChIInChI=1S/C16H23N5OS/c1-10-15(11(2)21(4)19-10)16-12(5-14(22)20(16)3)6-17-7-13-8-23-9-18-13/h8-9,12,16-17H,5-7H2,1-4H3/t12-,16+/m0/s1
InChIKeyBPKPGBNJOGSRGR-BLLLJJGKSA-N
MW333.46 g/mol
LogP1.80
Rot. Bonds5

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

(4S,5R)-1-methyl-4-[(1,3-thiazol-4-ylmethylamino)methyl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one (PubChem CID 128965855) has the molecular formula C16H23N5OS and a molecular weight of 333.46 g/mol. Its IUPAC name is (4S,5R)-1-methyl-4-[(1,3-thiazol-4-ylmethylamino)methyl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-1-methyl-4-[(1,3-thiazol-4-ylmethylamino)methyl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
PubChem CID128965855
Molecular FormulaC16H23N5OS
Molecular Weight333.46 g/mol
Exact Mass333.16
IUPAC Name(4S,5R)-1-methyl-4-[(1,3-thiazol-4-ylmethylamino)methyl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
SMILESCc1nn(C)c(C)c1[C@H]1[C@H](CNCc2cscn2)CC(=O)N1C
InChIInChI=1S/C16H23N5OS/c1-10-15(11(2)21(4)19-10)16-12(5-14(22)20(16)3)6-17-7-13-8-23-9-18-13/h8-9,12,16-17H,5-7H2,1-4H3/t12-,16+/m0/s1
InChIKeyBPKPGBNJOGSRGR-BLLLJJGKSA-N
XLogP1.80
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(4S,5R)-4-[(1-benzothiophen-3-ylmethylamino)methyl]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
CID 128992528
(4S,5R)-1-methyl-4-[[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylamino]methyl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
CID 129330109
(4S,5R)-4-[[(5-fluoroquinolin-8-yl)methylamino]methyl]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
CID 128998978
(4S,5R)-4-[[(2-ethyl-1-benzofuran-3-yl)methylamino]methyl]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
CID 128991501
(4S,5R)-1-methyl-4-[[(4-methyloxan-4-yl)methylamino]methyl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
CID 154753404
(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
5-[[(2R,3S)-1-methyl-5-oxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-3-yl]methylamino]pyrazine-2-carbonitrile
CID 129004599
(4S,5R)-1-methyl-4-[[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
CID 129331746
(4S,5R)-1-methyl-5-(1-methylpyrazol-4-yl)-4-[[(5-propan-2-yl-1,3-thiazol-2-yl)methylamino]methyl]pyrrolidin-2-one
CID 129005175
(4S,5R)-4-[[(2,5-dimethylfuran-3-yl)methylamino]methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-2-one
CID 128992662
(4S,5R)-4-[[(2-cyclobutyl-1,3-thiazol-5-yl)methylamino]methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-2-one
CID 128971848

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-1-methyl-4-[(1,3-thiazol-4-ylmethylamino)methyl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one?
The IUPAC name of (4S,5R)-1-methyl-4-[(1,3-thiazol-4-ylmethylamino)methyl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one (CID 128965855) is (4S,5R)-1-methyl-4-[(1,3-thiazol-4-ylmethylamino)methyl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-1-methyl-4-[(1,3-thiazol-4-ylmethylamino)methyl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one?
The canonical SMILES for (4S,5R)-1-methyl-4-[(1,3-thiazol-4-ylmethylamino)methyl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one is Cc1nn(C)c(C)c1[C@H]1[C@H](CNCc2cscn2)CC(=O)N1C.
What is the InChIKey of (4S,5R)-1-methyl-4-[(1,3-thiazol-4-ylmethylamino)methyl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one?
The InChIKey is BPKPGBNJOGSRGR-BLLLJJGKSA-N. The full InChI is InChI=1S/C16H23N5OS/c1-10-15(11(2)21(4)19-10)16-12(5-14(22)20(16)3)6-17-7-13-8-23-9-18-13/h8-9,12,16-17H,5-7H2,1-4H3/t12-,16+/m0/s1.
What are the key properties of (4S,5R)-1-methyl-4-[(1,3-thiazol-4-ylmethylamino)methyl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one?
(4S,5R)-1-methyl-4-[(1,3-thiazol-4-ylmethylamino)methyl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one has a molecular weight of 333.46 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-1-methyl-4-[(1,3-thiazol-4-ylmethylamino)methyl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 128965855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).