N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide

C15H21FN6OS — CID 128974146

IUPACN-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide
SMILESCN(C[C@@H]1C[C@H](F)CN1Cc1nccs1)C(=O)CCn1cncn1
InChIInChI=1S/C15H21FN6OS/c1-20(15(23)2-4-22-11-17-10-19-22)8-13-6-12(16)7-21(13)9-14-18-3-5-24-14/h3,5,10-13H,2,4,6-9H2,1H3/t12-,13-/m0/s1
InChIKeyPCNXLPPRMVWIOH-STQMWFEESA-N
MW352.44 g/mol
LogP1.20
Rot. Bonds7

About N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide

N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide (PubChem CID 128974146) has the molecular formula C15H21FN6OS and a molecular weight of 352.44 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide
PubChem CID128974146
Molecular FormulaC15H21FN6OS
Molecular Weight352.44 g/mol
Exact Mass352.15
IUPAC NameN-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide
SMILESCN(C[C@@H]1C[C@H](F)CN1Cc1nccs1)C(=O)CCn1cncn1
InChIInChI=1S/C15H21FN6OS/c1-20(15(23)2-4-22-11-17-10-19-22)8-13-6-12(16)7-21(13)9-14-18-3-5-24-14/h3,5,10-13H,2,4,6-9H2,1H3/t12-,13-/m0/s1
InChIKeyPCNXLPPRMVWIOH-STQMWFEESA-N
XLogP1.20
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide (CID 128974146) is N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide is CN(C[C@@H]1C[C@H](F)CN1Cc1nccs1)C(=O)CCn1cncn1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is PCNXLPPRMVWIOH-STQMWFEESA-N. The full InChI is InChI=1S/C15H21FN6OS/c1-20(15(23)2-4-22-11-17-10-19-22)8-13-6-12(16)7-21(13)9-14-18-3-5-24-14/h3,5,10-13H,2,4,6-9H2,1H3/t12-,13-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide?
N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 352.44 g/mol, XLogP of 1.20, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 128974146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).