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

C26H30ClN3O2S — CID 42918792

IUPAC4-tert-butyl-N-[1-[[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1ncc(Cc2ccc(Cl)cc2)s1
InChIInChI=1S/C26H30ClN3O2S/c1-16(2)22(29-23(31)18-8-10-19(11-9-18)26(3,4)5)24(32)30-25-28-15-21(33-25)14-17-6-12-20(27)13-7-17/h6-13,15-16,22H,14H2,1-5H3,(H,29,31)(H,28,30,32)
InChIKeyDUHMXINXEMRCHR-UHFFFAOYSA-N
MW484.07 g/mol
LogP6.08
Rot. Bonds7

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

4-tert-butyl-N-[1-[[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 42918792) has the molecular formula C26H30ClN3O2S and a molecular weight of 484.07 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-[[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[1-[[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID42918792
Molecular FormulaC26H30ClN3O2S
Molecular Weight484.07 g/mol
Exact Mass483.17
IUPAC Name4-tert-butyl-N-[1-[[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1ncc(Cc2ccc(Cl)cc2)s1
InChIInChI=1S/C26H30ClN3O2S/c1-16(2)22(29-23(31)18-8-10-19(11-9-18)26(3,4)5)24(32)30-25-28-15-21(33-25)14-17-6-12-20(27)13-7-17/h6-13,15-16,22H,14H2,1-5H3,(H,29,31)(H,28,30,32)
InChIKeyDUHMXINXEMRCHR-UHFFFAOYSA-N
XLogP6.08
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.07
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 55907019
(2R)-2-acetamido-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-methylbutanamide
CID 25497837
2-chloro-N-[(2S)-1-[[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 24575713
N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-(3-methylbutanoylamino)butanamide
CID 78894921
2-chloro-N-[1-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 55384705
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-6-methylpyridine-3-carboxamide
CID 30291826
N-[1-[(5-benzyl-1,3-thiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide
CID 112767234
4-chloro-N-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 42904833
N-[(2S)-1-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 30006621
(2S)-2-amino-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]propanamide
CID 119278159
4-chloro-N-[1-[(5-chloro-2-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 43019519
4-tert-butyl-N-[1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3993230

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[1-[[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[1-[[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide (CID 42918792) is 4-tert-butyl-N-[1-[[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[1-[[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[1-[[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide is CC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1ncc(Cc2ccc(Cl)cc2)s1.
What is the InChIKey of 4-tert-butyl-N-[1-[[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is DUHMXINXEMRCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O2S/c1-16(2)22(29-23(31)18-8-10-19(11-9-18)26(3,4)5)24(32)30-25-28-15-21(33-25)14-17-6-12-20(27)13-7-17/h6-13,15-16,22H,14H2,1-5H3,(H,29,31)(H,28,30,32).
What are the key properties of 4-tert-butyl-N-[1-[[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide?
4-tert-butyl-N-[1-[[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 484.07 g/mol, XLogP of 6.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[1-[[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 42918792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).