N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide

C15H21FN6O2S — CID 127979181

IUPACN-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide
SMILESCc1nc(CN2C[C@@H](F)C[C@H]2CN(C)C(=O)Cn2cn[nH]c2=O)cs1
InChIInChI=1S/C15H21FN6O2S/c1-10-18-12(8-25-10)5-21-4-11(16)3-13(21)6-20(2)14(23)7-22-9-17-19-15(22)24/h8-9,11,13H,3-7H2,1-2H3,(H,19,24)/t11-,13-/m0/s1
InChIKeyGRNPZRDDJXGGIF-AAEUAGOBSA-N
MW368.44 g/mol
LogP0.41
Rot. Bonds6

About N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide

N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide (PubChem CID 127979181) has the molecular formula C15H21FN6O2S and a molecular weight of 368.44 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide
PubChem CID127979181
Molecular FormulaC15H21FN6O2S
Molecular Weight368.44 g/mol
Exact Mass368.14
IUPAC NameN-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide
SMILESCc1nc(CN2C[C@@H](F)C[C@H]2CN(C)C(=O)Cn2cn[nH]c2=O)cs1
InChIInChI=1S/C15H21FN6O2S/c1-10-18-12(8-25-10)5-21-4-11(16)3-13(21)6-20(2)14(23)7-22-9-17-19-15(22)24/h8-9,11,13H,3-7H2,1-2H3,(H,19,24)/t11-,13-/m0/s1
InChIKeyGRNPZRDDJXGGIF-AAEUAGOBSA-N
XLogP0.41
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide (CID 127979181) is N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide is Cc1nc(CN2C[C@@H](F)C[C@H]2CN(C)C(=O)Cn2cn[nH]c2=O)cs1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide?
The InChIKey is GRNPZRDDJXGGIF-AAEUAGOBSA-N. The full InChI is InChI=1S/C15H21FN6O2S/c1-10-18-12(8-25-10)5-21-4-11(16)3-13(21)6-20(2)14(23)7-22-9-17-19-15(22)24/h8-9,11,13H,3-7H2,1-2H3,(H,19,24)/t11-,13-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide?
N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide has a molecular weight of 368.44 g/mol, XLogP of 0.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 127979181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).