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

C14H17FN4OS2 — CID 128990702

IUPACN-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1,3-thiazole-4-carboxamide
SMILESCN(C[C@@H]1C[C@H](F)CN1Cc1nccs1)C(=O)c1cscn1
InChIInChI=1S/C14H17FN4OS2/c1-18(14(20)12-8-21-9-17-12)6-11-4-10(15)5-19(11)7-13-16-2-3-22-13/h2-3,8-11H,4-7H2,1H3/t10-,11-/m0/s1
InChIKeyJTWBXKUNMVKKMB-QWRGUYRKSA-N
MW340.45 g/mol
LogP2.28
Rot. Bonds5

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

N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1,3-thiazole-4-carboxamide (PubChem CID 128990702) has the molecular formula C14H17FN4OS2 and a molecular weight of 340.45 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1,3-thiazole-4-carboxamide
PubChem CID128990702
Molecular FormulaC14H17FN4OS2
Molecular Weight340.45 g/mol
Exact Mass340.08
IUPAC NameN-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1,3-thiazole-4-carboxamide
SMILESCN(C[C@@H]1C[C@H](F)CN1Cc1nccs1)C(=O)c1cscn1
InChIInChI=1S/C14H17FN4OS2/c1-18(14(20)12-8-21-9-17-12)6-11-4-10(15)5-19(11)7-13-16-2-3-22-13/h2-3,8-11H,4-7H2,1H3/t10-,11-/m0/s1
InChIKeyJTWBXKUNMVKKMB-QWRGUYRKSA-N
XLogP2.28
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1,3-thiazole-4-carboxamide (CID 128990702) is N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1,3-thiazole-4-carboxamide is CN(C[C@@H]1C[C@H](F)CN1Cc1nccs1)C(=O)c1cscn1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is JTWBXKUNMVKKMB-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H17FN4OS2/c1-18(14(20)12-8-21-9-17-12)6-11-4-10(15)5-19(11)7-13-16-2-3-22-13/h2-3,8-11H,4-7H2,1H3/t10-,11-/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-1,3-thiazole-4-carboxamide?
N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 340.45 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 128990702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).