3-[[(2S)-1,4-dioxan-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide

C23H23F3N4O4S — CID 121397128

IUPAC3-[[(2S)-1,4-dioxan-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
SMILESCc1cnc(-c2cc(OC[C@@H]3COCCO3)cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)c2)s1
InChIInChI=1S/C23H23F3N4O4S/c1-13-8-27-21(35-13)16-5-15(6-18(7-16)34-12-19-11-32-3-4-33-19)20(31)30-14(2)17-9-28-22(29-10-17)23(24,25)26/h5-10,14,19H,3-4,11-12H2,1-2H3,(H,30,31)/t14-,19+/m1/s1
InChIKeyNQEFGEXCJWOEFF-KUHUBIRLSA-N
MW508.52 g/mol
LogP4.21
Rot. Bonds7

About 3-[[(2S)-1,4-dioxan-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide

3-[[(2S)-1,4-dioxan-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (PubChem CID 121397128) has the molecular formula C23H23F3N4O4S and a molecular weight of 508.52 g/mol. Its IUPAC name is 3-[[(2S)-1,4-dioxan-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-[[(2S)-1,4-dioxan-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
PubChem CID121397128
Molecular FormulaC23H23F3N4O4S
Molecular Weight508.52 g/mol
Exact Mass508.14
IUPAC Name3-[[(2S)-1,4-dioxan-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
SMILESCc1cnc(-c2cc(OC[C@@H]3COCCO3)cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)c2)s1
InChIInChI=1S/C23H23F3N4O4S/c1-13-8-27-21(35-13)16-5-15(6-18(7-16)34-12-19-11-32-3-4-33-19)20(31)30-14(2)17-9-28-22(29-10-17)23(24,25)26/h5-10,14,19H,3-4,11-12H2,1-2H3,(H,30,31)/t14-,19+/m1/s1
InChIKeyNQEFGEXCJWOEFF-KUHUBIRLSA-N
XLogP4.21
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.52
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[(2S)-1,4-dioxan-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1,4-dioxan-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
The IUPAC name of 3-[[(2S)-1,4-dioxan-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (CID 121397128) is 3-[[(2S)-1,4-dioxan-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.
What is the SMILES notation for 3-[[(2S)-1,4-dioxan-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
The canonical SMILES for 3-[[(2S)-1,4-dioxan-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is Cc1cnc(-c2cc(OC[C@@H]3COCCO3)cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)c2)s1.
What is the InChIKey of 3-[[(2S)-1,4-dioxan-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
The InChIKey is NQEFGEXCJWOEFF-KUHUBIRLSA-N. The full InChI is InChI=1S/C23H23F3N4O4S/c1-13-8-27-21(35-13)16-5-15(6-18(7-16)34-12-19-11-32-3-4-33-19)20(31)30-14(2)17-9-28-22(29-10-17)23(24,25)26/h5-10,14,19H,3-4,11-12H2,1-2H3,(H,30,31)/t14-,19+/m1/s1.
What are the key properties of 3-[[(2S)-1,4-dioxan-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
3-[[(2S)-1,4-dioxan-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide has a molecular weight of 508.52 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-1,4-dioxan-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is sourced from PubChem (CID 121397128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).