2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(2-phenylpyrimidin-5-yl)benzamide

C21H18N4OS2 — CID 112803520

IUPAC2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(2-phenylpyrimidin-5-yl)benzamide
SMILESO=C(Nc1cnc(-c2ccccc2)nc1)c1ccccc1CSC1=NCCS1
InChIInChI=1S/C21H18N4OS2/c26-20(18-9-5-4-8-16(18)14-28-21-22-10-11-27-21)25-17-12-23-19(24-13-17)15-6-2-1-3-7-15/h1-9,12-13H,10-11,14H2,(H,25,26)
InChIKeyUHDQFOKHBXHQGC-UHFFFAOYSA-N
MW406.54 g/mol
LogP4.73
Rot. Bonds5

About 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(2-phenylpyrimidin-5-yl)benzamide

2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(2-phenylpyrimidin-5-yl)benzamide (PubChem CID 112803520) has the molecular formula C21H18N4OS2 and a molecular weight of 406.54 g/mol. Its IUPAC name is 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(2-phenylpyrimidin-5-yl)benzamide.

Molecular Properties

Compound Name2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(2-phenylpyrimidin-5-yl)benzamide
PubChem CID112803520
Molecular FormulaC21H18N4OS2
Molecular Weight406.54 g/mol
Exact Mass406.09
IUPAC Name2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(2-phenylpyrimidin-5-yl)benzamide
SMILESO=C(Nc1cnc(-c2ccccc2)nc1)c1ccccc1CSC1=NCCS1
InChIInChI=1S/C21H18N4OS2/c26-20(18-9-5-4-8-16(18)14-28-21-22-10-11-27-21)25-17-12-23-19(24-13-17)15-6-2-1-3-7-15/h1-9,12-13H,10-11,14H2,(H,25,26)
InChIKeyUHDQFOKHBXHQGC-UHFFFAOYSA-N
XLogP4.73
TPSA67.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.54
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-bromophenyl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzamide
CID 8713840
N-(1,3-benzothiazol-2-yl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzamide
CID 8882245
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
CID 112807871
N-[1-(4-bromophenyl)ethyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzamide
CID 112761890
N-[2-(4-chlorophenyl)ethyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzamide
CID 112789136
[2-(carbamoylamino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 7805207
(4-methoxycarbonylphenyl) 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 8961251
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[3-(N-ethylanilino)propyl]benzamide
CID 112809982
2-bromo-N-(2-phenylpyrimidin-5-yl)benzamide
CID 27692565
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(1-naphthalen-2-ylethyl)benzamide
CID 112762273
(4-acetylphenyl) 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 8763934
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]benzamide
CID 95742865

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(2-phenylpyrimidin-5-yl)benzamide?
The IUPAC name of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(2-phenylpyrimidin-5-yl)benzamide (CID 112803520) is 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(2-phenylpyrimidin-5-yl)benzamide.
What is the SMILES notation for 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(2-phenylpyrimidin-5-yl)benzamide?
The canonical SMILES for 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(2-phenylpyrimidin-5-yl)benzamide is O=C(Nc1cnc(-c2ccccc2)nc1)c1ccccc1CSC1=NCCS1.
What is the InChIKey of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(2-phenylpyrimidin-5-yl)benzamide?
The InChIKey is UHDQFOKHBXHQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4OS2/c26-20(18-9-5-4-8-16(18)14-28-21-22-10-11-27-21)25-17-12-23-19(24-13-17)15-6-2-1-3-7-15/h1-9,12-13H,10-11,14H2,(H,25,26).
What are the key properties of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(2-phenylpyrimidin-5-yl)benzamide?
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(2-phenylpyrimidin-5-yl)benzamide has a molecular weight of 406.54 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(2-phenylpyrimidin-5-yl)benzamide is sourced from PubChem (CID 112803520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).