4-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]benzamide

C21H21FN2OS — CID 1184796

IUPAC4-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ncc(Cc3ccc(F)cc3)s2)cc1
InChIInChI=1S/C21H21FN2OS/c1-21(2,3)16-8-6-15(7-9-16)19(25)24-20-23-13-18(26-20)12-14-4-10-17(22)11-5-14/h4-11,13H,12H2,1-3H3,(H,23,24,25)
InChIKeyNSVWZSKEQRQXSQ-UHFFFAOYSA-N
MW368.48 g/mol
LogP5.42
Rot. Bonds4

About 4-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]benzamide

4-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 1184796) has the molecular formula C21H21FN2OS and a molecular weight of 368.48 g/mol. Its IUPAC name is 4-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]benzamide
PubChem CID1184796
Molecular FormulaC21H21FN2OS
Molecular Weight368.48 g/mol
Exact Mass368.14
IUPAC Name4-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ncc(Cc3ccc(F)cc3)s2)cc1
InChIInChI=1S/C21H21FN2OS/c1-21(2,3)16-8-6-15(7-9-16)19(25)24-20-23-13-18(26-20)12-14-4-10-17(22)11-5-14/h4-11,13H,12H2,1-3H3,(H,23,24,25)
InChIKeyNSVWZSKEQRQXSQ-UHFFFAOYSA-N
XLogP5.42
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.48
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]benzamide (CID 1184796) is 4-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]benzamide is CC(C)(C)c1ccc(C(=O)Nc2ncc(Cc3ccc(F)cc3)s2)cc1.
What is the InChIKey of 4-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is NSVWZSKEQRQXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2OS/c1-21(2,3)16-8-6-15(7-9-16)19(25)24-20-23-13-18(26-20)12-14-4-10-17(22)11-5-14/h4-11,13H,12H2,1-3H3,(H,23,24,25).
What are the key properties of 4-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]benzamide?
4-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 368.48 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 1184796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).