[(4S)-2,4-dimethyl-5-[4-[2-(1,3-thiazol-2-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid

C23H25F3N4O3S — CID 135284640

IUPAC[(4S)-2,4-dimethyl-5-[4-[2-(1,3-thiazol-2-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid
SMILESC[C@H](COc1ccc(-c2ccnc(Nc3nccs3)c2)cc1C(F)(F)F)CC(C)(C)NC(=O)O
InChIInChI=1S/C23H25F3N4O3S/c1-14(12-22(2,3)30-21(31)32)13-33-18-5-4-15(10-17(18)23(24,25)26)16-6-7-27-19(11-16)29-20-28-8-9-34-20/h4-11,14,30H,12-13H2,1-3H3,(H,31,32)(H,27,28,29)/t14-/m0/s1
InChIKeySTQONTLETLBOPH-AWEZNQCLSA-N
MW494.54 g/mol
LogP6.42
Rot. Bonds9

About [(4S)-2,4-dimethyl-5-[4-[2-(1,3-thiazol-2-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid

[(4S)-2,4-dimethyl-5-[4-[2-(1,3-thiazol-2-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid (PubChem CID 135284640) has the molecular formula C23H25F3N4O3S and a molecular weight of 494.54 g/mol. Its IUPAC name is [(4S)-2,4-dimethyl-5-[4-[2-(1,3-thiazol-2-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(4S)-2,4-dimethyl-5-[4-[2-(1,3-thiazol-2-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid
PubChem CID135284640
Molecular FormulaC23H25F3N4O3S
Molecular Weight494.54 g/mol
Exact Mass494.16
IUPAC Name[(4S)-2,4-dimethyl-5-[4-[2-(1,3-thiazol-2-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid
SMILESC[C@H](COc1ccc(-c2ccnc(Nc3nccs3)c2)cc1C(F)(F)F)CC(C)(C)NC(=O)O
InChIInChI=1S/C23H25F3N4O3S/c1-14(12-22(2,3)30-21(31)32)13-33-18-5-4-15(10-17(18)23(24,25)26)16-6-7-27-19(11-16)29-20-28-8-9-34-20/h4-11,14,30H,12-13H2,1-3H3,(H,31,32)(H,27,28,29)/t14-/m0/s1
InChIKeySTQONTLETLBOPH-AWEZNQCLSA-N
XLogP6.42
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.54
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[(4S)-2,4-dimethyl-5-[4-pyrazolo[1,5-a]pyrimidin-3-yl-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid
CID 135284567
N-[4-[3-chloro-4-(2,4-dimethylpentoxy)phenyl]-2-pyridinyl]-1,3-thiazol-2-amine
CID 145286245
N-[4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-2-pyridinyl]thiophene-2-carboxamide
CID 146260399
[(4S)-5-[4-(6,7-difluoroquinazolin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135284492
N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methylbutanamide
CID 137350684
2-acetamido-N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]acetamide
CID 137459402
N-[4-[4-[(2R)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 138506530
2-cyclopentyl-N-[4-[4-[(2R)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]acetamide
CID 138506527
[2,4-dimethyl-1-[4-[2-(oxan-3-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid
CID 135284804
[(2S)-2,4-dimethyl-1-[4-[2-(oxan-3-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid
CID 137459450
N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]cyclobutanecarboxamide
CID 137459458
[2,4-dimethyl-1-[4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid
CID 135284842

Frequently Asked Questions

What is the IUPAC name of [(4S)-2,4-dimethyl-5-[4-[2-(1,3-thiazol-2-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid?
The IUPAC name of [(4S)-2,4-dimethyl-5-[4-[2-(1,3-thiazol-2-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid (CID 135284640) is [(4S)-2,4-dimethyl-5-[4-[2-(1,3-thiazol-2-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid.
What is the SMILES notation for [(4S)-2,4-dimethyl-5-[4-[2-(1,3-thiazol-2-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid?
The canonical SMILES for [(4S)-2,4-dimethyl-5-[4-[2-(1,3-thiazol-2-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid is C[C@H](COc1ccc(-c2ccnc(Nc3nccs3)c2)cc1C(F)(F)F)CC(C)(C)NC(=O)O.
What is the InChIKey of [(4S)-2,4-dimethyl-5-[4-[2-(1,3-thiazol-2-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid?
The InChIKey is STQONTLETLBOPH-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H25F3N4O3S/c1-14(12-22(2,3)30-21(31)32)13-33-18-5-4-15(10-17(18)23(24,25)26)16-6-7-27-19(11-16)29-20-28-8-9-34-20/h4-11,14,30H,12-13H2,1-3H3,(H,31,32)(H,27,28,29)/t14-/m0/s1.
What are the key properties of [(4S)-2,4-dimethyl-5-[4-[2-(1,3-thiazol-2-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid?
[(4S)-2,4-dimethyl-5-[4-[2-(1,3-thiazol-2-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid has a molecular weight of 494.54 g/mol, XLogP of 6.42, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2,4-dimethyl-5-[4-[2-(1,3-thiazol-2-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid is sourced from PubChem (CID 135284640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).