5-[[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]methyl]thiophene-2-carbonitrile

C17H21FN4S2 — CID 128972344

IUPAC5-[[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]methyl]thiophene-2-carbonitrile
SMILESCc1ncsc1CN1C[C@@H](F)C[C@H]1CN(C)Cc1ccc(C#N)s1
InChIInChI=1S/C17H21FN4S2/c1-12-17(23-11-20-12)10-22-7-13(18)5-14(22)8-21(2)9-16-4-3-15(6-19)24-16/h3-4,11,13-14H,5,7-10H2,1-2H3/t13-,14-/m0/s1
InChIKeyLXGLLMOTGDDLOP-KBPBESRZSA-N
MW364.52 g/mol
LogP3.43
Rot. Bonds6

About 5-[[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]methyl]thiophene-2-carbonitrile

5-[[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]methyl]thiophene-2-carbonitrile (PubChem CID 128972344) has the molecular formula C17H21FN4S2 and a molecular weight of 364.52 g/mol. Its IUPAC name is 5-[[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]methyl]thiophene-2-carbonitrile
PubChem CID128972344
Molecular FormulaC17H21FN4S2
Molecular Weight364.52 g/mol
Exact Mass364.12
IUPAC Name5-[[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]methyl]thiophene-2-carbonitrile
SMILESCc1ncsc1CN1C[C@@H](F)C[C@H]1CN(C)Cc1ccc(C#N)s1
InChIInChI=1S/C17H21FN4S2/c1-12-17(23-11-20-12)10-22-7-13(18)5-14(22)8-21(2)9-16-4-3-15(6-19)24-16/h3-4,11,13-14H,5,7-10H2,1-2H3/t13-,14-/m0/s1
InChIKeyLXGLLMOTGDDLOP-KBPBESRZSA-N
XLogP3.43
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.52
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]methyl]thiophene-2-carbonitrile (CID 128972344) is 5-[[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]methyl]thiophene-2-carbonitrile is Cc1ncsc1CN1C[C@@H](F)C[C@H]1CN(C)Cc1ccc(C#N)s1.
What is the InChIKey of 5-[[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]methyl]thiophene-2-carbonitrile?
The InChIKey is LXGLLMOTGDDLOP-KBPBESRZSA-N. The full InChI is InChI=1S/C17H21FN4S2/c1-12-17(23-11-20-12)10-22-7-13(18)5-14(22)8-21(2)9-16-4-3-15(6-19)24-16/h3-4,11,13-14H,5,7-10H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of 5-[[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]methyl]thiophene-2-carbonitrile?
5-[[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]methyl]thiophene-2-carbonitrile has a molecular weight of 364.52 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 128972344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).