(3R,6R)-N-(1-acetyl-2,3-dihydroindol-5-yl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide

C22H22FN3O3S — CID 39975183

IUPAC(3R,6R)-N-(1-acetyl-2,3-dihydroindol-5-yl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
SMILESCC(=O)N1CCc2cc(NC(=O)[C@@H]3CS[C@H](Cc4ccccc4F)C(=O)N3)ccc21
InChIInChI=1S/C22H22FN3O3S/c1-13(27)26-9-8-15-10-16(6-7-19(15)26)24-21(28)18-12-30-20(22(29)25-18)11-14-4-2-3-5-17(14)23/h2-7,10,18,20H,8-9,11-12H2,1H3,(H,24,28)(H,25,29)/t18-,20+/m0/s1
InChIKeyILFSMOWDPDHBDD-AZUAARDMSA-N
MW427.50 g/mol
LogP2.52
Rot. Bonds4

About (3R,6R)-N-(1-acetyl-2,3-dihydroindol-5-yl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide

(3R,6R)-N-(1-acetyl-2,3-dihydroindol-5-yl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide (PubChem CID 39975183) has the molecular formula C22H22FN3O3S and a molecular weight of 427.50 g/mol. Its IUPAC name is (3R,6R)-N-(1-acetyl-2,3-dihydroindol-5-yl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide.

Molecular Properties

Compound Name(3R,6R)-N-(1-acetyl-2,3-dihydroindol-5-yl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
PubChem CID39975183
Molecular FormulaC22H22FN3O3S
Molecular Weight427.50 g/mol
Exact Mass427.14
IUPAC Name(3R,6R)-N-(1-acetyl-2,3-dihydroindol-5-yl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
SMILESCC(=O)N1CCc2cc(NC(=O)[C@@H]3CS[C@H](Cc4ccccc4F)C(=O)N3)ccc21
InChIInChI=1S/C22H22FN3O3S/c1-13(27)26-9-8-15-10-16(6-7-19(15)26)24-21(28)18-12-30-20(22(29)25-18)11-14-4-2-3-5-17(14)23/h2-7,10,18,20H,8-9,11-12H2,1H3,(H,24,28)(H,25,29)/t18-,20+/m0/s1
InChIKeyILFSMOWDPDHBDD-AZUAARDMSA-N
XLogP2.52
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,6S)-N-(9H-fluoren-2-yl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 39975905
(3R,6R)-6-[(2-fluorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-5-oxothiomorpholine-3-carboxamide
CID 32608934
(3S,6R)-N-(1-ethylindazol-6-yl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 95140057
N-[(2S)-1-aminopropan-2-yl]-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 120505485
6-[(2-fluorophenyl)methyl]-N-(1-hydroxypropan-2-yl)-5-oxothiomorpholine-3-carboxamide
CID 78856877
(3S,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-[3-(2-pyridin-2-ylethynyl)phenyl]thiomorpholine-3-carboxamide
CID 95568926
(3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-quinolin-2-ylthiomorpholine-3-carboxamide
CID 94636001
N-(1-acetyl-2,3-dihydroindol-5-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119271748
6-[(2-fluorophenyl)methyl]-5-oxo-N-phenylmethoxythiomorpholine-3-carboxamide
CID 42946181
(3S,6S)-N-(2-ethylphenyl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 51933187
N-(1-acetyl-2,3-dihydroindol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119271734
(2R,5S)-2-[(2-fluorophenyl)methyl]-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]thiomorpholin-3-one
CID 51940686

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-N-(1-acetyl-2,3-dihydroindol-5-yl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
The IUPAC name of (3R,6R)-N-(1-acetyl-2,3-dihydroindol-5-yl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide (CID 39975183) is (3R,6R)-N-(1-acetyl-2,3-dihydroindol-5-yl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide.
What is the SMILES notation for (3R,6R)-N-(1-acetyl-2,3-dihydroindol-5-yl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
The canonical SMILES for (3R,6R)-N-(1-acetyl-2,3-dihydroindol-5-yl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide is CC(=O)N1CCc2cc(NC(=O)[C@@H]3CS[C@H](Cc4ccccc4F)C(=O)N3)ccc21.
What is the InChIKey of (3R,6R)-N-(1-acetyl-2,3-dihydroindol-5-yl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
The InChIKey is ILFSMOWDPDHBDD-AZUAARDMSA-N. The full InChI is InChI=1S/C22H22FN3O3S/c1-13(27)26-9-8-15-10-16(6-7-19(15)26)24-21(28)18-12-30-20(22(29)25-18)11-14-4-2-3-5-17(14)23/h2-7,10,18,20H,8-9,11-12H2,1H3,(H,24,28)(H,25,29)/t18-,20+/m0/s1.
What are the key properties of (3R,6R)-N-(1-acetyl-2,3-dihydroindol-5-yl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
(3R,6R)-N-(1-acetyl-2,3-dihydroindol-5-yl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide has a molecular weight of 427.50 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-N-(1-acetyl-2,3-dihydroindol-5-yl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide is sourced from PubChem (CID 39975183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).