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

C21H21FN4O2S — CID 95140057

IUPAC(3S,6R)-N-(1-ethylindazol-6-yl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
SMILESCCn1ncc2ccc(NC(=O)[C@H]3CS[C@H](Cc4ccccc4F)C(=O)N3)cc21
InChIInChI=1S/C21H21FN4O2S/c1-2-26-18-10-15(8-7-14(18)11-23-26)24-20(27)17-12-29-19(21(28)25-17)9-13-5-3-4-6-16(13)22/h3-8,10-11,17,19H,2,9,12H2,1H3,(H,24,27)(H,25,28)/t17-,19-/m1/s1
InChIKeyTVCCYUBASXTBIA-IEBWSBKVSA-N
MW412.49 g/mol
LogP2.98
Rot. Bonds5

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

(3S,6R)-N-(1-ethylindazol-6-yl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide (PubChem CID 95140057) has the molecular formula C21H21FN4O2S and a molecular weight of 412.49 g/mol. Its IUPAC name is (3S,6R)-N-(1-ethylindazol-6-yl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide.

Molecular Properties

Compound Name(3S,6R)-N-(1-ethylindazol-6-yl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
PubChem CID95140057
Molecular FormulaC21H21FN4O2S
Molecular Weight412.49 g/mol
Exact Mass412.14
IUPAC Name(3S,6R)-N-(1-ethylindazol-6-yl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
SMILESCCn1ncc2ccc(NC(=O)[C@H]3CS[C@H](Cc4ccccc4F)C(=O)N3)cc21
InChIInChI=1S/C21H21FN4O2S/c1-2-26-18-10-15(8-7-14(18)11-23-26)24-20(27)17-12-29-19(21(28)25-17)9-13-5-3-4-6-16(13)22/h3-8,10-11,17,19H,2,9,12H2,1H3,(H,24,27)(H,25,28)/t17-,19-/m1/s1
InChIKeyTVCCYUBASXTBIA-IEBWSBKVSA-N
XLogP2.98
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,6R)-6-[(2-fluorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-5-oxothiomorpholine-3-carboxamide
CID 32608934
(3S,6S)-N-(9H-fluoren-2-yl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 39975905
(3R,6R)-N-(1-acetyl-2,3-dihydroindol-5-yl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 39975183
(3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-quinolin-2-ylthiomorpholine-3-carboxamide
CID 94636001
N-(1-ethylindazol-6-yl)-1,3-thiazolidine-4-carboxamide
CID 119305675
(3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)thiomorpholine-3-carboxamide
CID 52536128
(3S,6R)-6-[(2-fluorophenyl)methyl]-5-oxo-N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]thiomorpholine-3-carboxamide
CID 52533798
(3S,6R)-6-[(2-fluorophenyl)methyl]-N-methoxy-5-oxothiomorpholine-3-carboxamide
CID 94014377
(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-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]thiomorpholine-3-carboxamide
CID 51725639
6-[(2-fluorophenyl)methyl]-N-(1-hydroxypropan-2-yl)-5-oxothiomorpholine-3-carboxamide
CID 78856877
N-[(2S)-1-aminopropan-2-yl]-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 120505485

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-N-(1-ethylindazol-6-yl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
The IUPAC name of (3S,6R)-N-(1-ethylindazol-6-yl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide (CID 95140057) is (3S,6R)-N-(1-ethylindazol-6-yl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide.
What is the SMILES notation for (3S,6R)-N-(1-ethylindazol-6-yl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
The canonical SMILES for (3S,6R)-N-(1-ethylindazol-6-yl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide is CCn1ncc2ccc(NC(=O)[C@H]3CS[C@H](Cc4ccccc4F)C(=O)N3)cc21.
What is the InChIKey of (3S,6R)-N-(1-ethylindazol-6-yl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
The InChIKey is TVCCYUBASXTBIA-IEBWSBKVSA-N. The full InChI is InChI=1S/C21H21FN4O2S/c1-2-26-18-10-15(8-7-14(18)11-23-26)24-20(27)17-12-29-19(21(28)25-17)9-13-5-3-4-6-16(13)22/h3-8,10-11,17,19H,2,9,12H2,1H3,(H,24,27)(H,25,28)/t17-,19-/m1/s1.
What are the key properties of (3S,6R)-N-(1-ethylindazol-6-yl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
(3S,6R)-N-(1-ethylindazol-6-yl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide has a molecular weight of 412.49 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-N-(1-ethylindazol-6-yl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide is sourced from PubChem (CID 95140057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).