N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-(tetrazol-1-yl)acetamide

C13H18FN7OS — CID 128993906

IUPACN-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-(tetrazol-1-yl)acetamide
SMILESCc1nc(CN2C[C@@H](F)C[C@H]2CNC(=O)Cn2cnnn2)cs1
InChIInChI=1S/C13H18FN7OS/c1-9-17-11(7-23-9)5-20-4-10(14)2-12(20)3-15-13(22)6-21-8-16-18-19-21/h7-8,10,12H,2-6H2,1H3,(H,15,22)/t10-,12-/m0/s1
InChIKeyWGAPJFYHRGOBOF-JQWIXIFHSA-N
MW339.40 g/mol
LogP0.17
Rot. Bonds6

About N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-(tetrazol-1-yl)acetamide

N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-(tetrazol-1-yl)acetamide (PubChem CID 128993906) has the molecular formula C13H18FN7OS and a molecular weight of 339.40 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-(tetrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-(tetrazol-1-yl)acetamide
PubChem CID128993906
Molecular FormulaC13H18FN7OS
Molecular Weight339.40 g/mol
Exact Mass339.13
IUPAC NameN-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-(tetrazol-1-yl)acetamide
SMILESCc1nc(CN2C[C@@H](F)C[C@H]2CNC(=O)Cn2cnnn2)cs1
InChIInChI=1S/C13H18FN7OS/c1-9-17-11(7-23-9)5-20-4-10(14)2-12(20)3-15-13(22)6-21-8-16-18-19-21/h7-8,10,12H,2-6H2,1H3,(H,15,22)/t10-,12-/m0/s1
InChIKeyWGAPJFYHRGOBOF-JQWIXIFHSA-N
XLogP0.17
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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]-2-(tetrazol-1-yl)acetamide?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-(tetrazol-1-yl)acetamide (CID 128993906) is N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-(tetrazol-1-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]-2-(tetrazol-1-yl)acetamide?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-(tetrazol-1-yl)acetamide is Cc1nc(CN2C[C@@H](F)C[C@H]2CNC(=O)Cn2cnnn2)cs1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-(tetrazol-1-yl)acetamide?
The InChIKey is WGAPJFYHRGOBOF-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H18FN7OS/c1-9-17-11(7-23-9)5-20-4-10(14)2-12(20)3-15-13(22)6-21-8-16-18-19-21/h7-8,10,12H,2-6H2,1H3,(H,15,22)/t10-,12-/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]-2-(tetrazol-1-yl)acetamide?
N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-(tetrazol-1-yl)acetamide has a molecular weight of 339.40 g/mol, XLogP of 0.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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]-2-(tetrazol-1-yl)acetamide is sourced from PubChem (CID 128993906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).