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

C14H20FN5S — CID 128991979

IUPAC1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine
SMILESCn1cncc1CNC[C@@H]1C[C@H](F)CN1Cc1nccs1
InChIInChI=1S/C14H20FN5S/c1-19-10-17-7-13(19)6-16-5-12-4-11(15)8-20(12)9-14-18-2-3-21-14/h2-3,7,10-12,16H,4-6,8-9H2,1H3/t11-,12-/m0/s1
InChIKeyJTFSMDWPPFZZRH-RYUDHWBXSA-N
MW309.41 g/mol
LogP1.58
Rot. Bonds6

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

1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine (PubChem CID 128991979) has the molecular formula C14H20FN5S and a molecular weight of 309.41 g/mol. Its IUPAC name is 1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine
PubChem CID128991979
Molecular FormulaC14H20FN5S
Molecular Weight309.41 g/mol
Exact Mass309.14
IUPAC Name1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine
SMILESCn1cncc1CNC[C@@H]1C[C@H](F)CN1Cc1nccs1
InChIInChI=1S/C14H20FN5S/c1-19-10-17-7-13(19)6-16-5-12-4-11(15)8-20(12)9-14-18-2-3-21-14/h2-3,7,10-12,16H,4-6,8-9H2,1H3/t11-,12-/m0/s1
InChIKeyJTFSMDWPPFZZRH-RYUDHWBXSA-N
XLogP1.58
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine?
The IUPAC name of 1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine (CID 128991979) is 1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine is Cn1cncc1CNC[C@@H]1C[C@H](F)CN1Cc1nccs1.
What is the InChIKey of 1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine?
The InChIKey is JTFSMDWPPFZZRH-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H20FN5S/c1-19-10-17-7-13(19)6-16-5-12-4-11(15)8-20(12)9-14-18-2-3-21-14/h2-3,7,10-12,16H,4-6,8-9H2,1H3/t11-,12-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine?
1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine has a molecular weight of 309.41 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine is sourced from PubChem (CID 128991979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).