N-[[(2S,4S)-4-fluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-yl]methyl]thian-4-amine

C14H23FN4OS — CID 127974612

IUPACN-[[(2S,4S)-4-fluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-yl]methyl]thian-4-amine
SMILESCc1nc(CN2C[C@@H](F)C[C@H]2CNC2CCSCC2)no1
InChIInChI=1S/C14H23FN4OS/c1-10-17-14(18-20-10)9-19-8-11(15)6-13(19)7-16-12-2-4-21-5-3-12/h11-13,16H,2-9H2,1H3/t11-,13-/m0/s1
InChIKeyKAVCDOSTTCMGQU-AAEUAGOBSA-N
MW314.43 g/mol
LogP1.78
Rot. Bonds5

About N-[[(2S,4S)-4-fluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-yl]methyl]thian-4-amine

N-[[(2S,4S)-4-fluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-yl]methyl]thian-4-amine (PubChem CID 127974612) has the molecular formula C14H23FN4OS and a molecular weight of 314.43 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-yl]methyl]thian-4-amine.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-yl]methyl]thian-4-amine
PubChem CID127974612
Molecular FormulaC14H23FN4OS
Molecular Weight314.43 g/mol
Exact Mass314.16
IUPAC NameN-[[(2S,4S)-4-fluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-yl]methyl]thian-4-amine
SMILESCc1nc(CN2C[C@@H](F)C[C@H]2CNC2CCSCC2)no1
InChIInChI=1S/C14H23FN4OS/c1-10-17-14(18-20-10)9-19-8-11(15)6-13(19)7-16-12-2-4-21-5-3-12/h11-13,16H,2-9H2,1H3/t11-,13-/m0/s1
InChIKeyKAVCDOSTTCMGQU-AAEUAGOBSA-N
XLogP1.78
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-fluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-yl]methyl]thian-4-amine?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-yl]methyl]thian-4-amine (CID 127974612) is N-[[(2S,4S)-4-fluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-yl]methyl]thian-4-amine.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-yl]methyl]thian-4-amine?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-yl]methyl]thian-4-amine is Cc1nc(CN2C[C@@H](F)C[C@H]2CNC2CCSCC2)no1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-yl]methyl]thian-4-amine?
The InChIKey is KAVCDOSTTCMGQU-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H23FN4OS/c1-10-17-14(18-20-10)9-19-8-11(15)6-13(19)7-16-12-2-4-21-5-3-12/h11-13,16H,2-9H2,1H3/t11-,13-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-yl]methyl]thian-4-amine?
N-[[(2S,4S)-4-fluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-yl]methyl]thian-4-amine has a molecular weight of 314.43 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-fluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-yl]methyl]thian-4-amine is sourced from PubChem (CID 127974612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).