N-[[(2S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methyl]-3-hydroxythiolane-3-carboxamide

C16H24FN3O3S — CID 128993887

IUPACN-[[(2S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methyl]-3-hydroxythiolane-3-carboxamide
SMILESCc1noc(C)c1CN1C[C@@H](F)C[C@H]1CNC(=O)C1(O)CCSC1
InChIInChI=1S/C16H24FN3O3S/c1-10-14(11(2)23-19-10)8-20-7-12(17)5-13(20)6-18-15(21)16(22)3-4-24-9-16/h12-13,22H,3-9H2,1-2H3,(H,18,21)/t12-,13-,16?/m0/s1
InChIKeyHJERCZDDRSFBHE-VORVDWIASA-N
MW357.45 g/mol
LogP1.19
Rot. Bonds5

About N-[[(2S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methyl]-3-hydroxythiolane-3-carboxamide

N-[[(2S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methyl]-3-hydroxythiolane-3-carboxamide (PubChem CID 128993887) has the molecular formula C16H24FN3O3S and a molecular weight of 357.45 g/mol. Its IUPAC name is N-[[(2S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methyl]-3-hydroxythiolane-3-carboxamide.

Molecular Properties

Compound NameN-[[(2S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methyl]-3-hydroxythiolane-3-carboxamide
PubChem CID128993887
Molecular FormulaC16H24FN3O3S
Molecular Weight357.45 g/mol
Exact Mass357.15
IUPAC NameN-[[(2S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methyl]-3-hydroxythiolane-3-carboxamide
SMILESCc1noc(C)c1CN1C[C@@H](F)C[C@H]1CNC(=O)C1(O)CCSC1
InChIInChI=1S/C16H24FN3O3S/c1-10-14(11(2)23-19-10)8-20-7-12(17)5-13(20)6-18-15(21)16(22)3-4-24-9-16/h12-13,22H,3-9H2,1-2H3,(H,18,21)/t12-,13-,16?/m0/s1
InChIKeyHJERCZDDRSFBHE-VORVDWIASA-N
XLogP1.19
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(2S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methyl]-2-(1-hydroxycyclopentyl)acetamide
CID 128993903
(3R)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-hydroxythiolane-3-carboxamide
CID 129340564
N-[[(2S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 154737127
N-[[(2S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methyl]-3-propan-2-yloxypropanamide
CID 128994350
[(2S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methanamine
CID 119030852
2-cyclopent-2-en-1-yl-N-[[(2S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methyl]acetamide
CID 128994494
N-[[(2S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methyl]-3-(furan-3-yl)propanamide
CID 128991326
ethyl 4-[[(2S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 167753747
1-amino-N-[[(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-yl]methyl]cyclobutane-1-carboxamide
CID 95211190
(5R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 30471857
N-[[(2S,4S)-4-fluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-yl]methyl]pyridine-4-carboxamide
CID 128993783
2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80519639

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methyl]-3-hydroxythiolane-3-carboxamide?
The IUPAC name of N-[[(2S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methyl]-3-hydroxythiolane-3-carboxamide (CID 128993887) is N-[[(2S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methyl]-3-hydroxythiolane-3-carboxamide.
What is the SMILES notation for N-[[(2S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methyl]-3-hydroxythiolane-3-carboxamide?
The canonical SMILES for N-[[(2S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methyl]-3-hydroxythiolane-3-carboxamide is Cc1noc(C)c1CN1C[C@@H](F)C[C@H]1CNC(=O)C1(O)CCSC1.
What is the InChIKey of N-[[(2S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methyl]-3-hydroxythiolane-3-carboxamide?
The InChIKey is HJERCZDDRSFBHE-VORVDWIASA-N. The full InChI is InChI=1S/C16H24FN3O3S/c1-10-14(11(2)23-19-10)8-20-7-12(17)5-13(20)6-18-15(21)16(22)3-4-24-9-16/h12-13,22H,3-9H2,1-2H3,(H,18,21)/t12-,13-,16?/m0/s1.
What are the key properties of N-[[(2S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methyl]-3-hydroxythiolane-3-carboxamide?
N-[[(2S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methyl]-3-hydroxythiolane-3-carboxamide has a molecular weight of 357.45 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methyl]-3-hydroxythiolane-3-carboxamide is sourced from PubChem (CID 128993887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).