1-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-3-(2-methoxyethyl)-1-methylurea

C15H25FN4O2S — CID 128970921

IUPAC1-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-3-(2-methoxyethyl)-1-methylurea
SMILESCOCCNC(=O)N(C)C[C@@H]1C[C@H](F)CN1Cc1scnc1C
InChIInChI=1S/C15H25FN4O2S/c1-11-14(23-10-18-11)9-20-7-12(16)6-13(20)8-19(2)15(21)17-4-5-22-3/h10,12-13H,4-9H2,1-3H3,(H,17,21)/t12-,13-/m0/s1
InChIKeyGOKNXLCJODFLBN-STQMWFEESA-N
MW344.46 g/mol
LogP1.65
Rot. Bonds7

About 1-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-3-(2-methoxyethyl)-1-methylurea

1-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-3-(2-methoxyethyl)-1-methylurea (PubChem CID 128970921) has the molecular formula C15H25FN4O2S and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-3-(2-methoxyethyl)-1-methylurea.

Molecular Properties

Compound Name1-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-3-(2-methoxyethyl)-1-methylurea
PubChem CID128970921
Molecular FormulaC15H25FN4O2S
Molecular Weight344.46 g/mol
Exact Mass344.17
IUPAC Name1-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-3-(2-methoxyethyl)-1-methylurea
SMILESCOCCNC(=O)N(C)C[C@@H]1C[C@H](F)CN1Cc1scnc1C
InChIInChI=1S/C15H25FN4O2S/c1-11-14(23-10-18-11)9-20-7-12(16)6-13(20)8-19(2)15(21)17-4-5-22-3/h10,12-13H,4-9H2,1-3H3,(H,17,21)/t12-,13-/m0/s1
InChIKeyGOKNXLCJODFLBN-STQMWFEESA-N
XLogP1.65
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-3-(2-methoxyethyl)-1-methylurea?
The IUPAC name of 1-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-3-(2-methoxyethyl)-1-methylurea (CID 128970921) is 1-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-3-(2-methoxyethyl)-1-methylurea.
What is the SMILES notation for 1-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-3-(2-methoxyethyl)-1-methylurea?
The canonical SMILES for 1-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-3-(2-methoxyethyl)-1-methylurea is COCCNC(=O)N(C)C[C@@H]1C[C@H](F)CN1Cc1scnc1C.
What is the InChIKey of 1-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-3-(2-methoxyethyl)-1-methylurea?
The InChIKey is GOKNXLCJODFLBN-STQMWFEESA-N. The full InChI is InChI=1S/C15H25FN4O2S/c1-11-14(23-10-18-11)9-20-7-12(16)6-13(20)8-19(2)15(21)17-4-5-22-3/h10,12-13H,4-9H2,1-3H3,(H,17,21)/t12-,13-/m0/s1.
What are the key properties of 1-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-3-(2-methoxyethyl)-1-methylurea?
1-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-3-(2-methoxyethyl)-1-methylurea has a molecular weight of 344.46 g/mol, XLogP of 1.65, 7 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-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-3-(2-methoxyethyl)-1-methylurea is sourced from PubChem (CID 128970921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).