1-[(3R,4R)-4-hydroxy-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

C12H19N3O4S2 — CID 135113927

IUPAC1-[(3R,4R)-4-hydroxy-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCc1nc(C(=O)N2C[C@@H](CS(=O)(=O)N(C)C)[C@@H](O)C2)cs1
InChIInChI=1S/C12H19N3O4S2/c1-8-13-10(6-20-8)12(17)15-4-9(11(16)5-15)7-21(18,19)14(2)3/h6,9,11,16H,4-5,7H2,1-3H3/t9-,11-/m0/s1
InChIKeyKSVSMKPDRUTHHM-ONGXEEELSA-N
MW333.44 g/mol
LogP-0.22
Rot. Bonds4

About 1-[(3R,4R)-4-hydroxy-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

1-[(3R,4R)-4-hydroxy-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (PubChem CID 135113927) has the molecular formula C12H19N3O4S2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 1-[(3R,4R)-4-hydroxy-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[(3R,4R)-4-hydroxy-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
PubChem CID135113927
Molecular FormulaC12H19N3O4S2
Molecular Weight333.44 g/mol
Exact Mass333.08
IUPAC Name1-[(3R,4R)-4-hydroxy-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCc1nc(C(=O)N2C[C@@H](CS(=O)(=O)N(C)C)[C@@H](O)C2)cs1
InChIInChI=1S/C12H19N3O4S2/c1-8-13-10(6-20-8)12(17)15-4-9(11(16)5-15)7-21(18,19)14(2)3/h6,9,11,16H,4-5,7H2,1-3H3/t9-,11-/m0/s1
InChIKeyKSVSMKPDRUTHHM-ONGXEEELSA-N
XLogP-0.22
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3-methylazetidin-1-yl)-(2-methyl-1,3-thiazol-4-yl)methanone
CID 126992843
N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-2-methyl-1,3-thiazole-4-carboxamide
CID 135111202
1-[(3R,4S)-4-hydroxy-1-(1-propan-2-ylpyrazole-3-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134714471
1-[(3R,4S)-1-(8-fluoroquinoline-2-carbonyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134697538
1-[(3R,4S)-4-hydroxy-1-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134698814
1-[(3R,4S)-4-hydroxy-1-(2,4,5-trifluorobenzoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134706591
[(3R,5S)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 133118347
1-[(3R,4R)-1-[1-(4-aminocyclohexyl)triazole-4-carbonyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 135090785
1-[(3R,4S)-4-hydroxy-1-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134702776
1-[(3R,4R)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134714311
1-[(3R,4R)-1-(4-chloro-3-methylbenzoyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134711471
1-[(3R,4S)-1-(4-fluoro-2-methylbenzoyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134705363

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-hydroxy-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[(3R,4R)-4-hydroxy-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (CID 135113927) is 1-[(3R,4R)-4-hydroxy-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[(3R,4R)-4-hydroxy-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[(3R,4R)-4-hydroxy-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is Cc1nc(C(=O)N2C[C@@H](CS(=O)(=O)N(C)C)[C@@H](O)C2)cs1.
What is the InChIKey of 1-[(3R,4R)-4-hydroxy-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The InChIKey is KSVSMKPDRUTHHM-ONGXEEELSA-N. The full InChI is InChI=1S/C12H19N3O4S2/c1-8-13-10(6-20-8)12(17)15-4-9(11(16)5-15)7-21(18,19)14(2)3/h6,9,11,16H,4-5,7H2,1-3H3/t9-,11-/m0/s1.
What are the key properties of 1-[(3R,4R)-4-hydroxy-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
1-[(3R,4R)-4-hydroxy-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide has a molecular weight of 333.44 g/mol, XLogP of -0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-hydroxy-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 135113927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).