4-tert-butyl-N-[4-(4-methylpyrimidin-2-yl)sulfanylphenyl]benzamide

C22H23N3OS — CID 5080814

IUPAC4-tert-butyl-N-[4-(4-methylpyrimidin-2-yl)sulfanylphenyl]benzamide
SMILESCc1ccnc(Sc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)n1
InChIInChI=1S/C22H23N3OS/c1-15-13-14-23-21(24-15)27-19-11-9-18(10-12-19)25-20(26)16-5-7-17(8-6-16)22(2,3)4/h5-14H,1-4H3,(H,25,26)
InChIKeyMUFNGRYKDAUFRI-UHFFFAOYSA-N
MW377.51 g/mol
LogP5.49
Rot. Bonds4

About 4-tert-butyl-N-[4-(4-methylpyrimidin-2-yl)sulfanylphenyl]benzamide

4-tert-butyl-N-[4-(4-methylpyrimidin-2-yl)sulfanylphenyl]benzamide (PubChem CID 5080814) has the molecular formula C22H23N3OS and a molecular weight of 377.51 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-(4-methylpyrimidin-2-yl)sulfanylphenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-(4-methylpyrimidin-2-yl)sulfanylphenyl]benzamide
PubChem CID5080814
Molecular FormulaC22H23N3OS
Molecular Weight377.51 g/mol
Exact Mass377.16
IUPAC Name4-tert-butyl-N-[4-(4-methylpyrimidin-2-yl)sulfanylphenyl]benzamide
SMILESCc1ccnc(Sc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)n1
InChIInChI=1S/C22H23N3OS/c1-15-13-14-23-21(24-15)27-19-11-9-18(10-12-19)25-20(26)16-5-7-17(8-6-16)22(2,3)4/h5-14H,1-4H3,(H,25,26)
InChIKeyMUFNGRYKDAUFRI-UHFFFAOYSA-N
XLogP5.49
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.51
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-fluorobenzamide
CID 24591939
4-tert-butyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 1150961
4-tert-butyl-N-(4-carbamoylphenyl)benzamide
CID 3252757
4-butyl-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]benzamide
CID 4548878
N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-6-methoxypyridine-3-carboxamide
CID 30703297
N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 55505444
4-chloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(dimethylsulfamoyl)benzamide
CID 24659613
N,N'-bis[4-[(4-tert-butylbenzoyl)amino]phenyl]butanediamide
CID 17235325
4-tert-butyl-N-[4-(N'-hydroxycarbamimidoyl)phenyl]benzamide
CID 2908825
N-[[4-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine
CID 55239257
N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-6-(1,2,4-triazol-1-yl)pyridine-3-carboxamide
CID 112811666
N-(4-tert-butylphenyl)-4-(2-methylpropanoylamino)benzamide
CID 39088297

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-(4-methylpyrimidin-2-yl)sulfanylphenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[4-(4-methylpyrimidin-2-yl)sulfanylphenyl]benzamide (CID 5080814) is 4-tert-butyl-N-[4-(4-methylpyrimidin-2-yl)sulfanylphenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[4-(4-methylpyrimidin-2-yl)sulfanylphenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[4-(4-methylpyrimidin-2-yl)sulfanylphenyl]benzamide is Cc1ccnc(Sc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)n1.
What is the InChIKey of 4-tert-butyl-N-[4-(4-methylpyrimidin-2-yl)sulfanylphenyl]benzamide?
The InChIKey is MUFNGRYKDAUFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3OS/c1-15-13-14-23-21(24-15)27-19-11-9-18(10-12-19)25-20(26)16-5-7-17(8-6-16)22(2,3)4/h5-14H,1-4H3,(H,25,26).
What are the key properties of 4-tert-butyl-N-[4-(4-methylpyrimidin-2-yl)sulfanylphenyl]benzamide?
4-tert-butyl-N-[4-(4-methylpyrimidin-2-yl)sulfanylphenyl]benzamide has a molecular weight of 377.51 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-(4-methylpyrimidin-2-yl)sulfanylphenyl]benzamide is sourced from PubChem (CID 5080814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).