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

C15H20FN3S2 — CID 128972237

IUPAC1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-(thiophen-3-ylmethyl)methanamine
SMILESCc1nc(CN2C[C@@H](F)C[C@H]2CNCc2ccsc2)cs1
InChIInChI=1S/C15H20FN3S2/c1-11-18-14(10-21-11)8-19-7-13(16)4-15(19)6-17-5-12-2-3-20-9-12/h2-3,9-10,13,15,17H,4-8H2,1H3/t13-,15-/m0/s1
InChIKeyWWQWTGYUFZMHPZ-ZFWWWQNUSA-N
MW325.48 g/mol
LogP3.22
Rot. Bonds6

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

1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-(thiophen-3-ylmethyl)methanamine (PubChem CID 128972237) has the molecular formula C15H20FN3S2 and a molecular weight of 325.48 g/mol. Its IUPAC name is 1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-(thiophen-3-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-(thiophen-3-ylmethyl)methanamine
PubChem CID128972237
Molecular FormulaC15H20FN3S2
Molecular Weight325.48 g/mol
Exact Mass325.11
IUPAC Name1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-(thiophen-3-ylmethyl)methanamine
SMILESCc1nc(CN2C[C@@H](F)C[C@H]2CNCc2ccsc2)cs1
InChIInChI=1S/C15H20FN3S2/c1-11-18-14(10-21-11)8-19-7-13(16)4-15(19)6-17-5-12-2-3-20-9-12/h2-3,9-10,13,15,17H,4-8H2,1H3/t13-,15-/m0/s1
InChIKeyWWQWTGYUFZMHPZ-ZFWWWQNUSA-N
XLogP3.22
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-(thiophen-3-ylmethyl)methanamine?
The IUPAC name of 1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-(thiophen-3-ylmethyl)methanamine (CID 128972237) is 1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-(thiophen-3-ylmethyl)methanamine.
What is the SMILES notation for 1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-(thiophen-3-ylmethyl)methanamine?
The canonical SMILES for 1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-(thiophen-3-ylmethyl)methanamine is Cc1nc(CN2C[C@@H](F)C[C@H]2CNCc2ccsc2)cs1.
What is the InChIKey of 1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-(thiophen-3-ylmethyl)methanamine?
The InChIKey is WWQWTGYUFZMHPZ-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H20FN3S2/c1-11-18-14(10-21-11)8-19-7-13(16)4-15(19)6-17-5-12-2-3-20-9-12/h2-3,9-10,13,15,17H,4-8H2,1H3/t13-,15-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-(thiophen-3-ylmethyl)methanamine?
1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-(thiophen-3-ylmethyl)methanamine has a molecular weight of 325.48 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-(thiophen-3-ylmethyl)methanamine is sourced from PubChem (CID 128972237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).