(3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)thiomorpholine-3-carboxamide

C17H19FN4O2S2 — CID 52536128

IUPAC(3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)thiomorpholine-3-carboxamide
SMILESCC(C)c1nnc(NC(=O)[C@@H]2CS[C@@H](Cc3ccccc3F)C(=O)N2)s1
InChIInChI=1S/C17H19FN4O2S2/c1-9(2)16-21-22-17(26-16)20-14(23)12-8-25-13(15(24)19-12)7-10-5-3-4-6-11(10)18/h3-6,9,12-13H,7-8H2,1-2H3,(H,19,24)(H,20,22,23)/t12-,13-/m0/s1
InChIKeyLWZJOUQFIPCENA-STQMWFEESA-N
MW394.50 g/mol
LogP2.58
Rot. Bonds5

About (3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)thiomorpholine-3-carboxamide

(3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)thiomorpholine-3-carboxamide (PubChem CID 52536128) has the molecular formula C17H19FN4O2S2 and a molecular weight of 394.50 g/mol. Its IUPAC name is (3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)thiomorpholine-3-carboxamide.

Molecular Properties

Compound Name(3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)thiomorpholine-3-carboxamide
PubChem CID52536128
Molecular FormulaC17H19FN4O2S2
Molecular Weight394.50 g/mol
Exact Mass394.09
IUPAC Name(3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)thiomorpholine-3-carboxamide
SMILESCC(C)c1nnc(NC(=O)[C@@H]2CS[C@@H](Cc3ccccc3F)C(=O)N2)s1
InChIInChI=1S/C17H19FN4O2S2/c1-9(2)16-21-22-17(26-16)20-14(23)12-8-25-13(15(24)19-12)7-10-5-3-4-6-11(10)18/h3-6,9,12-13H,7-8H2,1-2H3,(H,19,24)(H,20,22,23)/t12-,13-/m0/s1
InChIKeyLWZJOUQFIPCENA-STQMWFEESA-N
XLogP2.58
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(2-fluorophenyl)methyl]-N-(1-hydroxypropan-2-yl)-5-oxothiomorpholine-3-carboxamide
CID 78856877
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CID 120505485
(3S,6R)-6-[(2-fluorophenyl)methyl]-N-methoxy-5-oxothiomorpholine-3-carboxamide
CID 94014377
(3R,6R)-6-[(2-fluorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-5-oxothiomorpholine-3-carboxamide
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CID 94636001
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CID 100850418
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CID 42946181
(3S,6S)-N-(9H-fluoren-2-yl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 39975905
6-[(2-fluorophenyl)methyl]-5-oxo-N-(pyrrolidin-2-ylmethyl)thiomorpholine-3-carboxamide;hydrochloride
CID 119509884
(3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-(2-thiophen-2-ylethyl)thiomorpholine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)thiomorpholine-3-carboxamide?
The IUPAC name of (3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)thiomorpholine-3-carboxamide (CID 52536128) is (3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)thiomorpholine-3-carboxamide.
What is the SMILES notation for (3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)thiomorpholine-3-carboxamide?
The canonical SMILES for (3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)thiomorpholine-3-carboxamide is CC(C)c1nnc(NC(=O)[C@@H]2CS[C@@H](Cc3ccccc3F)C(=O)N2)s1.
What is the InChIKey of (3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)thiomorpholine-3-carboxamide?
The InChIKey is LWZJOUQFIPCENA-STQMWFEESA-N. The full InChI is InChI=1S/C17H19FN4O2S2/c1-9(2)16-21-22-17(26-16)20-14(23)12-8-25-13(15(24)19-12)7-10-5-3-4-6-11(10)18/h3-6,9,12-13H,7-8H2,1-2H3,(H,19,24)(H,20,22,23)/t12-,13-/m0/s1.
What are the key properties of (3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)thiomorpholine-3-carboxamide?
(3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)thiomorpholine-3-carboxamide has a molecular weight of 394.50 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)thiomorpholine-3-carboxamide is sourced from PubChem (CID 52536128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).