(2S)-N-(5-chloro-1,3-thiazol-2-yl)-3-(oxan-4-yl)-2-[2-oxo-4-(2,2,2-trifluoroethylsulfonyl)-1-pyridinyl]propanamide

C18H19ClF3N3O5S2 — CID 87334081

IUPAC(2S)-N-(5-chloro-1,3-thiazol-2-yl)-3-(oxan-4-yl)-2-[2-oxo-4-(2,2,2-trifluoroethylsulfonyl)-1-pyridinyl]propanamide
SMILESO=C(Nc1ncc(Cl)s1)[C@H](CC1CCOCC1)n1ccc(S(=O)(=O)CC(F)(F)F)cc1=O
InChIInChI=1S/C18H19ClF3N3O5S2/c19-14-9-23-17(31-14)24-16(27)13(7-11-2-5-30-6-3-11)25-4-1-12(8-15(25)26)32(28,29)10-18(20,21)22/h1,4,8-9,11,13H,2-3,5-7,10H2,(H,23,24,27)/t13-/m0/s1
InChIKeyVDQIQZLJCKCIAI-ZDUSSCGKSA-N
MW513.95 g/mol
LogP3.29
Rot. Bonds7

About (2S)-N-(5-chloro-1,3-thiazol-2-yl)-3-(oxan-4-yl)-2-[2-oxo-4-(2,2,2-trifluoroethylsulfonyl)-1-pyridinyl]propanamide

(2S)-N-(5-chloro-1,3-thiazol-2-yl)-3-(oxan-4-yl)-2-[2-oxo-4-(2,2,2-trifluoroethylsulfonyl)-1-pyridinyl]propanamide (PubChem CID 87334081) has the molecular formula C18H19ClF3N3O5S2 and a molecular weight of 513.95 g/mol. Its IUPAC name is (2S)-N-(5-chloro-1,3-thiazol-2-yl)-3-(oxan-4-yl)-2-[2-oxo-4-(2,2,2-trifluoroethylsulfonyl)-1-pyridinyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(5-chloro-1,3-thiazol-2-yl)-3-(oxan-4-yl)-2-[2-oxo-4-(2,2,2-trifluoroethylsulfonyl)-1-pyridinyl]propanamide
PubChem CID87334081
Molecular FormulaC18H19ClF3N3O5S2
Molecular Weight513.95 g/mol
Exact Mass513.04
IUPAC Name(2S)-N-(5-chloro-1,3-thiazol-2-yl)-3-(oxan-4-yl)-2-[2-oxo-4-(2,2,2-trifluoroethylsulfonyl)-1-pyridinyl]propanamide
SMILESO=C(Nc1ncc(Cl)s1)[C@H](CC1CCOCC1)n1ccc(S(=O)(=O)CC(F)(F)F)cc1=O
InChIInChI=1S/C18H19ClF3N3O5S2/c19-14-9-23-17(31-14)24-16(27)13(7-11-2-5-30-6-3-11)25-4-1-12(8-15(25)26)32(28,29)10-18(20,21)22/h1,4,8-9,11,13H,2-3,5-7,10H2,(H,23,24,27)/t13-/m0/s1
InChIKeyVDQIQZLJCKCIAI-ZDUSSCGKSA-N
XLogP3.29
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.95
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-(4-cyclopropylsulfonyl-2-oxo-1-pyridinyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
CID 24957757
2-(4-cyclopropylsulfonyl-2-oxo-1-pyridinyl)-N-[5-(2-methoxypropan-2-yl)-1,3-thiazol-2-yl]-3-(oxan-4-yl)propanamide
CID 76587211
methyl 2-[[(2S)-2-(4-cyclopentylsulfonyl-2-oxo-1-pyridinyl)-3-(oxan-4-yl)propanoyl]amino]-1,3-thiazole-5-carboxylate
CID 24958876
N-(5-chloro-1,3-thiazol-2-yl)-2-[4-(hydroxymethyl)-2-methyl-6-oxo-1-pyridinyl]-3-(oxan-4-yl)propanamide
CID 88991173
2-(5-chloro-4-cyclopropylsulfonyl-2-oxo-1-pyridinyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
CID 76587215
2-[4-(4-methoxy-2-methylbutan-2-yl)sulfonyl-2-oxo-1-pyridinyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-(oxan-4-yl)propanamide
CID 24961079
(2R)-N-(5-chloro-1,3-thiazol-2-yl)-3-(oxan-4-yl)-2-(2-oxo-4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide
CID 25069586
N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-[4-(2,5-dimethylfuran-3-yl)sulfonyl-2-methyl-6-oxo-1-pyridinyl]propanamide
CID 24961076
N-(5-chloro-1,3-thiazol-2-yl)-2-[4-[(E)-2-(3-hydroxycyclobutyl)ethenyl]sulfonylphenyl]-3-(oxan-4-yl)propanamide
CID 142933258
N-(5-chloro-1,3-thiazol-2-yl)-2-[4-[2-(methylamino)ethylsulfamoyl]phenyl]-3-(oxan-4-yl)propanamide
CID 21094198
N-(5-chloro-1,3-thiazol-2-yl)-2-[4-[2-(dimethylamino)ethylsulfamoyl]phenyl]-3-(oxan-4-yl)propanamide
CID 21094197
2-(3-chloro-4-cyclopropylsulfonyl-6-methyl-2-oxo-1-pyridinyl)-N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexylpropanamide
CID 76587238

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-chloro-1,3-thiazol-2-yl)-3-(oxan-4-yl)-2-[2-oxo-4-(2,2,2-trifluoroethylsulfonyl)-1-pyridinyl]propanamide?
The IUPAC name of (2S)-N-(5-chloro-1,3-thiazol-2-yl)-3-(oxan-4-yl)-2-[2-oxo-4-(2,2,2-trifluoroethylsulfonyl)-1-pyridinyl]propanamide (CID 87334081) is (2S)-N-(5-chloro-1,3-thiazol-2-yl)-3-(oxan-4-yl)-2-[2-oxo-4-(2,2,2-trifluoroethylsulfonyl)-1-pyridinyl]propanamide.
What is the SMILES notation for (2S)-N-(5-chloro-1,3-thiazol-2-yl)-3-(oxan-4-yl)-2-[2-oxo-4-(2,2,2-trifluoroethylsulfonyl)-1-pyridinyl]propanamide?
The canonical SMILES for (2S)-N-(5-chloro-1,3-thiazol-2-yl)-3-(oxan-4-yl)-2-[2-oxo-4-(2,2,2-trifluoroethylsulfonyl)-1-pyridinyl]propanamide is O=C(Nc1ncc(Cl)s1)[C@H](CC1CCOCC1)n1ccc(S(=O)(=O)CC(F)(F)F)cc1=O.
What is the InChIKey of (2S)-N-(5-chloro-1,3-thiazol-2-yl)-3-(oxan-4-yl)-2-[2-oxo-4-(2,2,2-trifluoroethylsulfonyl)-1-pyridinyl]propanamide?
The InChIKey is VDQIQZLJCKCIAI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19ClF3N3O5S2/c19-14-9-23-17(31-14)24-16(27)13(7-11-2-5-30-6-3-11)25-4-1-12(8-15(25)26)32(28,29)10-18(20,21)22/h1,4,8-9,11,13H,2-3,5-7,10H2,(H,23,24,27)/t13-/m0/s1.
What are the key properties of (2S)-N-(5-chloro-1,3-thiazol-2-yl)-3-(oxan-4-yl)-2-[2-oxo-4-(2,2,2-trifluoroethylsulfonyl)-1-pyridinyl]propanamide?
(2S)-N-(5-chloro-1,3-thiazol-2-yl)-3-(oxan-4-yl)-2-[2-oxo-4-(2,2,2-trifluoroethylsulfonyl)-1-pyridinyl]propanamide has a molecular weight of 513.95 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-chloro-1,3-thiazol-2-yl)-3-(oxan-4-yl)-2-[2-oxo-4-(2,2,2-trifluoroethylsulfonyl)-1-pyridinyl]propanamide is sourced from PubChem (CID 87334081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).