(4R,6R)-1-(4,6-dimethylpyrimidin-2-yl)-3,6-dimethyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C20H21N5OS — CID 135701985

IUPAC(4R,6R)-1-(4,6-dimethylpyrimidin-2-yl)-3,6-dimethyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1cc(C)nc(-n2nc(C)c3c2NC(=O)[C@@H](C)S[C@@H]3c2ccccc2)n1
InChIInChI=1S/C20H21N5OS/c1-11-10-12(2)22-20(21-11)25-18-16(13(3)24-25)17(15-8-6-5-7-9-15)27-14(4)19(26)23-18/h5-10,14,17H,1-4H3,(H,23,26)/t14-,17-/m1/s1
InChIKeyHCEBVAWNPLAJQB-RHSMWYFYSA-N
MW379.49 g/mol
LogP3.75
Rot. Bonds2

About (4R,6R)-1-(4,6-dimethylpyrimidin-2-yl)-3,6-dimethyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

(4R,6R)-1-(4,6-dimethylpyrimidin-2-yl)-3,6-dimethyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135701985) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is (4R,6R)-1-(4,6-dimethylpyrimidin-2-yl)-3,6-dimethyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4R,6R)-1-(4,6-dimethylpyrimidin-2-yl)-3,6-dimethyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135701985
Molecular FormulaC20H21N5OS
Molecular Weight379.49 g/mol
Exact Mass379.15
IUPAC Name(4R,6R)-1-(4,6-dimethylpyrimidin-2-yl)-3,6-dimethyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1cc(C)nc(-n2nc(C)c3c2NC(=O)[C@@H](C)S[C@@H]3c2ccccc2)n1
InChIInChI=1S/C20H21N5OS/c1-11-10-12(2)22-20(21-11)25-18-16(13(3)24-25)17(15-8-6-5-7-9-15)27-14(4)19(26)23-18/h5-10,14,17H,1-4H3,(H,23,26)/t14-,17-/m1/s1
InChIKeyHCEBVAWNPLAJQB-RHSMWYFYSA-N
XLogP3.75
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4R,6R)-1-(4-methoxyphenyl)-3,6-dimethyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135701939
(4S,6R)-4-(3-methoxyphenyl)-3,6-dimethyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135701798
1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135889034
(4S,6S)-4-(3-hydroxyphenyl)-3,6-dimethyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135701849
4-[(4S,6R)-3,6-dimethyl-1-(4-methylphenyl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoic acid
CID 135701856
(4S,6S)-4-(2,5-dimethoxyphenyl)-3,6-dimethyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135701795
(4S)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-[4-(2-phenylethoxy)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136871469
1-(4,6-dimethylpyrimidin-2-yl)-4-(3-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823470
(4S,6S)-1-(4-methoxyphenyl)-3,6-dimethyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135701974
(4S,6R)-4-(3,4-dimethoxyphenyl)-3,6-dimethyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135701839
4-(4-hydroxy-3-methoxyphenyl)-3,6-dimethyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135505536
(4R,6R)-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-3,6-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135701919

Frequently Asked Questions

What is the IUPAC name of (4R,6R)-1-(4,6-dimethylpyrimidin-2-yl)-3,6-dimethyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4R,6R)-1-(4,6-dimethylpyrimidin-2-yl)-3,6-dimethyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135701985) is (4R,6R)-1-(4,6-dimethylpyrimidin-2-yl)-3,6-dimethyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4R,6R)-1-(4,6-dimethylpyrimidin-2-yl)-3,6-dimethyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4R,6R)-1-(4,6-dimethylpyrimidin-2-yl)-3,6-dimethyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1cc(C)nc(-n2nc(C)c3c2NC(=O)[C@@H](C)S[C@@H]3c2ccccc2)n1.
What is the InChIKey of (4R,6R)-1-(4,6-dimethylpyrimidin-2-yl)-3,6-dimethyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is HCEBVAWNPLAJQB-RHSMWYFYSA-N. The full InChI is InChI=1S/C20H21N5OS/c1-11-10-12(2)22-20(21-11)25-18-16(13(3)24-25)17(15-8-6-5-7-9-15)27-14(4)19(26)23-18/h5-10,14,17H,1-4H3,(H,23,26)/t14-,17-/m1/s1.
What are the key properties of (4R,6R)-1-(4,6-dimethylpyrimidin-2-yl)-3,6-dimethyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
(4R,6R)-1-(4,6-dimethylpyrimidin-2-yl)-3,6-dimethyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 379.49 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-1-(4,6-dimethylpyrimidin-2-yl)-3,6-dimethyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135701985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).