4-tert-butyl-N-[[(2R)-oxolan-2-yl]methyl]-N-(4-phenyl-1,3-thiazol-2-yl)benzamide

C25H28N2O2S — CID 7124782

IUPAC4-tert-butyl-N-[[(2R)-oxolan-2-yl]methyl]-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)N(C[C@H]2CCCO2)c2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C25H28N2O2S/c1-25(2,3)20-13-11-19(12-14-20)23(28)27(16-21-10-7-15-29-21)24-26-22(17-30-24)18-8-5-4-6-9-18/h4-6,8-9,11-14,17,21H,7,10,15-16H2,1-3H3/t21-/m1/s1
InChIKeyXELRLEPWFFGXMV-OAQYLSRUSA-N
MW420.58 g/mol
LogP5.93
Rot. Bonds5

About 4-tert-butyl-N-[[(2R)-oxolan-2-yl]methyl]-N-(4-phenyl-1,3-thiazol-2-yl)benzamide

4-tert-butyl-N-[[(2R)-oxolan-2-yl]methyl]-N-(4-phenyl-1,3-thiazol-2-yl)benzamide (PubChem CID 7124782) has the molecular formula C25H28N2O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is 4-tert-butyl-N-[[(2R)-oxolan-2-yl]methyl]-N-(4-phenyl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[(2R)-oxolan-2-yl]methyl]-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
PubChem CID7124782
Molecular FormulaC25H28N2O2S
Molecular Weight420.58 g/mol
Exact Mass420.19
IUPAC Name4-tert-butyl-N-[[(2R)-oxolan-2-yl]methyl]-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)N(C[C@H]2CCCO2)c2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C25H28N2O2S/c1-25(2,3)20-13-11-19(12-14-20)23(28)27(16-21-10-7-15-29-21)24-26-22(17-30-24)18-8-5-4-6-9-18/h4-6,8-9,11-14,17,21H,7,10,15-16H2,1-3H3/t21-/m1/s1
InChIKeyXELRLEPWFFGXMV-OAQYLSRUSA-N
XLogP5.93
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.58
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-(oxolan-2-ylmethyl)-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 3173521
4-bromo-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-(oxolan-2-ylmethyl)benzamide
CID 3189591
2-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1175912
4-tert-butyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-propylbenzamide
CID 22433301
4-tert-butyl-N-(2-phenylethyl)-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 3173513
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1176007
6-chloro-N-[[(2R)-oxolan-2-yl]methyl]-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 33366468
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 3189646
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 1176010
3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)thieno[3,2-d]pyrazole-5-carboxamide
CID 1139457
3-methyl-N-(oxolan-2-ylmethyl)-1-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)thieno[3,2-d]pyrazole-5-carboxamide
CID 3173530
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-methoxy-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 30669342

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[(2R)-oxolan-2-yl]methyl]-N-(4-phenyl-1,3-thiazol-2-yl)benzamide?
The IUPAC name of 4-tert-butyl-N-[[(2R)-oxolan-2-yl]methyl]-N-(4-phenyl-1,3-thiazol-2-yl)benzamide (CID 7124782) is 4-tert-butyl-N-[[(2R)-oxolan-2-yl]methyl]-N-(4-phenyl-1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 4-tert-butyl-N-[[(2R)-oxolan-2-yl]methyl]-N-(4-phenyl-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 4-tert-butyl-N-[[(2R)-oxolan-2-yl]methyl]-N-(4-phenyl-1,3-thiazol-2-yl)benzamide is CC(C)(C)c1ccc(C(=O)N(C[C@H]2CCCO2)c2nc(-c3ccccc3)cs2)cc1.
What is the InChIKey of 4-tert-butyl-N-[[(2R)-oxolan-2-yl]methyl]-N-(4-phenyl-1,3-thiazol-2-yl)benzamide?
The InChIKey is XELRLEPWFFGXMV-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H28N2O2S/c1-25(2,3)20-13-11-19(12-14-20)23(28)27(16-21-10-7-15-29-21)24-26-22(17-30-24)18-8-5-4-6-9-18/h4-6,8-9,11-14,17,21H,7,10,15-16H2,1-3H3/t21-/m1/s1.
What are the key properties of 4-tert-butyl-N-[[(2R)-oxolan-2-yl]methyl]-N-(4-phenyl-1,3-thiazol-2-yl)benzamide?
4-tert-butyl-N-[[(2R)-oxolan-2-yl]methyl]-N-(4-phenyl-1,3-thiazol-2-yl)benzamide has a molecular weight of 420.58 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[(2R)-oxolan-2-yl]methyl]-N-(4-phenyl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 7124782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).