(3S)-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide

C12H16F3N3O2S — CID 124847317

IUPAC(3S)-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide
SMILESC[C@@H](NC(=O)[C@@H]1COCCN1CC(F)(F)F)c1nccs1
InChIInChI=1S/C12H16F3N3O2S/c1-8(11-16-2-5-21-11)17-10(19)9-6-20-4-3-18(9)7-12(13,14)15/h2,5,8-9H,3-4,6-7H2,1H3,(H,17,19)/t8-,9+/m1/s1
InChIKeyKNXPQOYHMKNHPE-BDAKNGLRSA-N
MW323.34 g/mol
LogP1.58
Rot. Bonds4

About (3S)-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide

(3S)-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide (PubChem CID 124847317) has the molecular formula C12H16F3N3O2S and a molecular weight of 323.34 g/mol. Its IUPAC name is (3S)-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide
PubChem CID124847317
Molecular FormulaC12H16F3N3O2S
Molecular Weight323.34 g/mol
Exact Mass323.09
IUPAC Name(3S)-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide
SMILESC[C@@H](NC(=O)[C@@H]1COCCN1CC(F)(F)F)c1nccs1
InChIInChI=1S/C12H16F3N3O2S/c1-8(11-16-2-5-21-11)17-10(19)9-6-20-4-3-18(9)7-12(13,14)15/h2,5,8-9H,3-4,6-7H2,1H3,(H,17,19)/t8-,9+/m1/s1
InChIKeyKNXPQOYHMKNHPE-BDAKNGLRSA-N
XLogP1.58
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide?
The IUPAC name of (3S)-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide (CID 124847317) is (3S)-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide is C[C@@H](NC(=O)[C@@H]1COCCN1CC(F)(F)F)c1nccs1.
What is the InChIKey of (3S)-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide?
The InChIKey is KNXPQOYHMKNHPE-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H16F3N3O2S/c1-8(11-16-2-5-21-11)17-10(19)9-6-20-4-3-18(9)7-12(13,14)15/h2,5,8-9H,3-4,6-7H2,1H3,(H,17,19)/t8-,9+/m1/s1.
What are the key properties of (3S)-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide?
(3S)-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide has a molecular weight of 323.34 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide is sourced from PubChem (CID 124847317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).