(3S)-N-(1-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide

C18H23F3N2O2S — CID 95203632

IUPAC(3S)-N-(1-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide
SMILESCc1csc([C@](O)(CC(=O)NC23CC4CC(CC(C4)C2)C3)C(F)(F)F)n1
InChIInChI=1S/C18H23F3N2O2S/c1-10-9-26-15(22-10)17(25,18(19,20)21)8-14(24)23-16-5-11-2-12(6-16)4-13(3-11)7-16/h9,11-13,25H,2-8H2,1H3,(H,23,24)/t11?,12?,13?,16?,17-/m1/s1
InChIKeyIGKSVWNSGLALPW-COCYGOQVSA-N
MW388.46 g/mol
LogP3.68
Rot. Bonds4

About (3S)-N-(1-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide

(3S)-N-(1-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide (PubChem CID 95203632) has the molecular formula C18H23F3N2O2S and a molecular weight of 388.46 g/mol. Its IUPAC name is (3S)-N-(1-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide.

Molecular Properties

Compound Name(3S)-N-(1-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide
PubChem CID95203632
Molecular FormulaC18H23F3N2O2S
Molecular Weight388.46 g/mol
Exact Mass388.14
IUPAC Name(3S)-N-(1-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide
SMILESCc1csc([C@](O)(CC(=O)NC23CC4CC(CC(C4)C2)C3)C(F)(F)F)n1
InChIInChI=1S/C18H23F3N2O2S/c1-10-9-26-15(22-10)17(25,18(19,20)21)8-14(24)23-16-5-11-2-12(6-16)4-13(3-11)7-16/h9,11-13,25H,2-8H2,1H3,(H,23,24)/t11?,12?,13?,16?,17-/m1/s1
InChIKeyIGKSVWNSGLALPW-COCYGOQVSA-N
XLogP3.68
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide?
The IUPAC name of (3S)-N-(1-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide (CID 95203632) is (3S)-N-(1-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide.
What is the SMILES notation for (3S)-N-(1-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide?
The canonical SMILES for (3S)-N-(1-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide is Cc1csc([C@](O)(CC(=O)NC23CC4CC(CC(C4)C2)C3)C(F)(F)F)n1.
What is the InChIKey of (3S)-N-(1-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide?
The InChIKey is IGKSVWNSGLALPW-COCYGOQVSA-N. The full InChI is InChI=1S/C18H23F3N2O2S/c1-10-9-26-15(22-10)17(25,18(19,20)21)8-14(24)23-16-5-11-2-12(6-16)4-13(3-11)7-16/h9,11-13,25H,2-8H2,1H3,(H,23,24)/t11?,12?,13?,16?,17-/m1/s1.
What are the key properties of (3S)-N-(1-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide?
(3S)-N-(1-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide has a molecular weight of 388.46 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(1-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 95203632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).