3,5-ditert-butyl-N-[[4-(1,3-thiazol-2-yloxy)phenyl]methyl]benzamide

C25H30N2O2S — CID 121145013

IUPAC3,5-ditert-butyl-N-[[4-(1,3-thiazol-2-yloxy)phenyl]methyl]benzamide
SMILESCC(C)(C)c1cc(C(=O)NCc2ccc(Oc3nccs3)cc2)cc(C(C)(C)C)c1
InChIInChI=1S/C25H30N2O2S/c1-24(2,3)19-13-18(14-20(15-19)25(4,5)6)22(28)27-16-17-7-9-21(10-8-17)29-23-26-11-12-30-23/h7-15H,16H2,1-6H3,(H,27,28)
InChIKeyWCMKFBRJGQBIQF-UHFFFAOYSA-N
MW422.59 g/mol
LogP6.46
Rot. Bonds5

About 3,5-ditert-butyl-N-[[4-(1,3-thiazol-2-yloxy)phenyl]methyl]benzamide

3,5-ditert-butyl-N-[[4-(1,3-thiazol-2-yloxy)phenyl]methyl]benzamide (PubChem CID 121145013) has the molecular formula C25H30N2O2S and a molecular weight of 422.59 g/mol. Its IUPAC name is 3,5-ditert-butyl-N-[[4-(1,3-thiazol-2-yloxy)phenyl]methyl]benzamide.

Molecular Properties

Compound Name3,5-ditert-butyl-N-[[4-(1,3-thiazol-2-yloxy)phenyl]methyl]benzamide
PubChem CID121145013
Molecular FormulaC25H30N2O2S
Molecular Weight422.59 g/mol
Exact Mass422.20
IUPAC Name3,5-ditert-butyl-N-[[4-(1,3-thiazol-2-yloxy)phenyl]methyl]benzamide
SMILESCC(C)(C)c1cc(C(=O)NCc2ccc(Oc3nccs3)cc2)cc(C(C)(C)C)c1
InChIInChI=1S/C25H30N2O2S/c1-24(2,3)19-13-18(14-20(15-19)25(4,5)6)22(28)27-16-17-7-9-21(10-8-17)29-23-26-11-12-30-23/h7-15H,16H2,1-6H3,(H,27,28)
InChIKeyWCMKFBRJGQBIQF-UHFFFAOYSA-N
XLogP6.46
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.59
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-diphenyl-N-[[4-(1,3-thiazol-2-yloxy)phenyl]methyl]acetamide
CID 91813954
N-[(6-pyridin-3-yl-3-pyridinyl)methyl]-4-(1,3-thiazol-2-yloxy)benzamide
CID 91625934
N-benzyl-3,5-ditert-butylbenzamide
CID 11267280
N-butyl-4-(1,3-thiazol-2-yloxy)benzamide
CID 91813695
3,5-ditert-butyl-N-[(2-thiophen-2-yl-3-pyridinyl)methyl]benzamide
CID 121166153
4-(1,3-thiazol-2-yloxy)-N-[(2-thiophen-2-yl-3-pyridinyl)methyl]benzamide
CID 121166290
3,5-ditert-butyl-N-[(2-thiophen-3-yl-4-pyridinyl)methyl]benzamide
CID 121165766
3-(2-cyano-4-methylphenyl)-N-[(2-methylpyrimidin-5-yl)methyl]-5-(1,3-thiazol-2-yloxy)benzamide
CID 58188127
5-tert-butyl-1-N,3-N-bis(thiophen-2-ylmethyl)benzene-1,3-dicarboxamide
CID 2801009
3-(2-hydroxypropan-2-yl)-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 110486058
methyl N-[[4-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]phenyl]methyl]carbamate
CID 23093077
N-[[4-(1,3-thiazol-2-yloxy)phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 121145045

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-N-[[4-(1,3-thiazol-2-yloxy)phenyl]methyl]benzamide?
The IUPAC name of 3,5-ditert-butyl-N-[[4-(1,3-thiazol-2-yloxy)phenyl]methyl]benzamide (CID 121145013) is 3,5-ditert-butyl-N-[[4-(1,3-thiazol-2-yloxy)phenyl]methyl]benzamide.
What is the SMILES notation for 3,5-ditert-butyl-N-[[4-(1,3-thiazol-2-yloxy)phenyl]methyl]benzamide?
The canonical SMILES for 3,5-ditert-butyl-N-[[4-(1,3-thiazol-2-yloxy)phenyl]methyl]benzamide is CC(C)(C)c1cc(C(=O)NCc2ccc(Oc3nccs3)cc2)cc(C(C)(C)C)c1.
What is the InChIKey of 3,5-ditert-butyl-N-[[4-(1,3-thiazol-2-yloxy)phenyl]methyl]benzamide?
The InChIKey is WCMKFBRJGQBIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2S/c1-24(2,3)19-13-18(14-20(15-19)25(4,5)6)22(28)27-16-17-7-9-21(10-8-17)29-23-26-11-12-30-23/h7-15H,16H2,1-6H3,(H,27,28).
What are the key properties of 3,5-ditert-butyl-N-[[4-(1,3-thiazol-2-yloxy)phenyl]methyl]benzamide?
3,5-ditert-butyl-N-[[4-(1,3-thiazol-2-yloxy)phenyl]methyl]benzamide has a molecular weight of 422.59 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-N-[[4-(1,3-thiazol-2-yloxy)phenyl]methyl]benzamide is sourced from PubChem (CID 121145013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).