N-[(6S,7R)-7-(4-methoxyphenyl)-5-oxo-2-phenyl-6,7-dihydro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]acetamide

C20H18N4O3S — CID 12007599

IUPACN-[(6S,7R)-7-(4-methoxyphenyl)-5-oxo-2-phenyl-6,7-dihydro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]acetamide
SMILESCOc1ccc([C@H]2N=C3SC(c4ccccc4)=NN3C(=O)[C@H]2NC(C)=O)cc1
InChIInChI=1S/C20H18N4O3S/c1-12(25)21-17-16(13-8-10-15(27-2)11-9-13)22-20-24(19(17)26)23-18(28-20)14-6-4-3-5-7-14/h3-11,16-17H,1-2H3,(H,21,25)/t16-,17+/m1/s1
InChIKeyOJXQBYCJIZBGBJ-SJORKVTESA-N
MW394.46 g/mol
LogP2.55
Rot. Bonds4

About N-[(6S,7R)-7-(4-methoxyphenyl)-5-oxo-2-phenyl-6,7-dihydro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]acetamide

N-[(6S,7R)-7-(4-methoxyphenyl)-5-oxo-2-phenyl-6,7-dihydro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]acetamide (PubChem CID 12007599) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is N-[(6S,7R)-7-(4-methoxyphenyl)-5-oxo-2-phenyl-6,7-dihydro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]acetamide.

Molecular Properties

Compound NameN-[(6S,7R)-7-(4-methoxyphenyl)-5-oxo-2-phenyl-6,7-dihydro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]acetamide
PubChem CID12007599
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC NameN-[(6S,7R)-7-(4-methoxyphenyl)-5-oxo-2-phenyl-6,7-dihydro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]acetamide
SMILESCOc1ccc([C@H]2N=C3SC(c4ccccc4)=NN3C(=O)[C@H]2NC(C)=O)cc1
InChIInChI=1S/C20H18N4O3S/c1-12(25)21-17-16(13-8-10-15(27-2)11-9-13)22-20-24(19(17)26)23-18(28-20)14-6-4-3-5-7-14/h3-11,16-17H,1-2H3,(H,21,25)/t16-,17+/m1/s1
InChIKeyOJXQBYCJIZBGBJ-SJORKVTESA-N
XLogP2.55
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(6R,7R)-3-(2-chlorophenyl)-7-(4-methoxyphenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]acetamide
CID 10002705
4,4-dibromo-2-(4-methoxyphenyl)-5-phenylpyrazol-3-one
CID 102048330
N-[4-[(3Z)-3-[hydroxy(naphthalen-1-yl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108665851
1-[5-amino-2-(4-methoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]ethanone;hydroiodide
CID 18527409
(4R,5R)-5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylic acid
CID 95988225
(4S,5S)-5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylic acid
CID 95988226
(2S)-1-hydroxy-2-(4-methoxyphenyl)-5,5-dimethyl-4-phenyl-2H-imidazole
CID 781273
N-[4-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]phenyl]acetamide
CID 10717429
(5Z)-5-[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione
CID 66488166
N-[4-(4-methoxyphenyl)-6-oxo-2-phenyl-1H-pyrimidin-5-yl]acetamide
CID 136815025
N-[(3S,4R)-1-(3-chloro-2-pyridinyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
CID 70740835
methyl 3-[[(2S,3R)-1-benzhydryl-2-(4-methoxyphenyl)-4-oxoazetidin-3-yl]amino]but-2-enoate
CID 70576719

Frequently Asked Questions

What is the IUPAC name of N-[(6S,7R)-7-(4-methoxyphenyl)-5-oxo-2-phenyl-6,7-dihydro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]acetamide?
The IUPAC name of N-[(6S,7R)-7-(4-methoxyphenyl)-5-oxo-2-phenyl-6,7-dihydro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]acetamide (CID 12007599) is N-[(6S,7R)-7-(4-methoxyphenyl)-5-oxo-2-phenyl-6,7-dihydro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]acetamide.
What is the SMILES notation for N-[(6S,7R)-7-(4-methoxyphenyl)-5-oxo-2-phenyl-6,7-dihydro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]acetamide?
The canonical SMILES for N-[(6S,7R)-7-(4-methoxyphenyl)-5-oxo-2-phenyl-6,7-dihydro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]acetamide is COc1ccc([C@H]2N=C3SC(c4ccccc4)=NN3C(=O)[C@H]2NC(C)=O)cc1.
What is the InChIKey of N-[(6S,7R)-7-(4-methoxyphenyl)-5-oxo-2-phenyl-6,7-dihydro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]acetamide?
The InChIKey is OJXQBYCJIZBGBJ-SJORKVTESA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-12(25)21-17-16(13-8-10-15(27-2)11-9-13)22-20-24(19(17)26)23-18(28-20)14-6-4-3-5-7-14/h3-11,16-17H,1-2H3,(H,21,25)/t16-,17+/m1/s1.
What are the key properties of N-[(6S,7R)-7-(4-methoxyphenyl)-5-oxo-2-phenyl-6,7-dihydro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]acetamide?
N-[(6S,7R)-7-(4-methoxyphenyl)-5-oxo-2-phenyl-6,7-dihydro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]acetamide has a molecular weight of 394.46 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S,7R)-7-(4-methoxyphenyl)-5-oxo-2-phenyl-6,7-dihydro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 12007599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).