2-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]-1-morpholin-4-ylethanone

C17H27FN4O2S — CID 128994175

IUPAC2-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]-1-morpholin-4-ylethanone
SMILESCc1nc(CN2C[C@@H](F)C[C@H]2CN(C)CC(=O)N2CCOCC2)cs1
InChIInChI=1S/C17H27FN4O2S/c1-13-19-15(12-25-13)9-22-8-14(18)7-16(22)10-20(2)11-17(23)21-3-5-24-6-4-21/h12,14,16H,3-11H2,1-2H3/t14-,16-/m0/s1
InChIKeyQIPMCSPNIMIUHJ-HOCLYGCPSA-N
MW370.49 g/mol
LogP1.15
Rot. Bonds6

About 2-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]-1-morpholin-4-ylethanone

2-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]-1-morpholin-4-ylethanone (PubChem CID 128994175) has the molecular formula C17H27FN4O2S and a molecular weight of 370.49 g/mol. Its IUPAC name is 2-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]-1-morpholin-4-ylethanone
PubChem CID128994175
Molecular FormulaC17H27FN4O2S
Molecular Weight370.49 g/mol
Exact Mass370.18
IUPAC Name2-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]-1-morpholin-4-ylethanone
SMILESCc1nc(CN2C[C@@H](F)C[C@H]2CN(C)CC(=O)N2CCOCC2)cs1
InChIInChI=1S/C17H27FN4O2S/c1-13-19-15(12-25-13)9-22-8-14(18)7-16(22)10-20(2)11-17(23)21-3-5-24-6-4-21/h12,14,16H,3-11H2,1-2H3/t14-,16-/m0/s1
InChIKeyQIPMCSPNIMIUHJ-HOCLYGCPSA-N
XLogP1.15
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]-1-morpholin-4-ylethanone (CID 128994175) is 2-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]-1-morpholin-4-ylethanone is Cc1nc(CN2C[C@@H](F)C[C@H]2CN(C)CC(=O)N2CCOCC2)cs1.
What is the InChIKey of 2-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]-1-morpholin-4-ylethanone?
The InChIKey is QIPMCSPNIMIUHJ-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H27FN4O2S/c1-13-19-15(12-25-13)9-22-8-14(18)7-16(22)10-20(2)11-17(23)21-3-5-24-6-4-21/h12,14,16H,3-11H2,1-2H3/t14-,16-/m0/s1.
What are the key properties of 2-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]-1-morpholin-4-ylethanone?
2-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]-1-morpholin-4-ylethanone has a molecular weight of 370.49 g/mol, XLogP of 1.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]-1-morpholin-4-ylethanone is sourced from PubChem (CID 128994175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).