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

C16H21N5OS — CID 136669914

IUPAC(4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1cc(C)nc(-n2nc(C)c3c2NC(=O)CS[C@@H]3C(C)C)n1
InChIInChI=1S/C16H21N5OS/c1-8(2)14-13-11(5)20-21(15(13)19-12(22)7-23-14)16-17-9(3)6-10(4)18-16/h6,8,14H,7H2,1-5H3,(H,19,22)/t14-/m1/s1
InChIKeyJTTHPFXEHTXGHI-CQSZACIVSA-N
MW331.45 g/mol
LogP2.97
Rot. Bonds2

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

(4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 136669914) has the molecular formula C16H21N5OS and a molecular weight of 331.45 g/mol. Its IUPAC name is (4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID136669914
Molecular FormulaC16H21N5OS
Molecular Weight331.45 g/mol
Exact Mass331.15
IUPAC Name(4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1cc(C)nc(-n2nc(C)c3c2NC(=O)CS[C@@H]3C(C)C)n1
InChIInChI=1S/C16H21N5OS/c1-8(2)14-13-11(5)20-21(15(13)19-12(22)7-23-14)16-17-9(3)6-10(4)18-16/h6,8,14H,7H2,1-5H3,(H,19,22)/t14-/m1/s1
InChIKeyJTTHPFXEHTXGHI-CQSZACIVSA-N
XLogP2.97
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.45
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4S)-3-methyl-7-oxo-4-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid
CID 136669810
(4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(2-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807242
1-(4,6-dimethylpyrimidin-2-yl)-4-(3-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823470
(4R)-4-(2,5-difluorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136689376
1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135889034
(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-methoxy-4-prop-2-ynoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135893229
(4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(2-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136828556
2-[4-[(4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-2-methoxyphenoxy]acetamide
CID 136833057
1-(4,6-dimethylpyrimidin-2-yl)-4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135893227
1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(2-propan-2-yloxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135546811
1-(4,6-dimethylpyrimidin-2-yl)-4-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135893108

Frequently Asked Questions

What is the IUPAC name of (4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 136669914) is (4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1cc(C)nc(-n2nc(C)c3c2NC(=O)CS[C@@H]3C(C)C)n1.
What is the InChIKey of (4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is JTTHPFXEHTXGHI-CQSZACIVSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-8(2)14-13-11(5)20-21(15(13)19-12(22)7-23-14)16-17-9(3)6-10(4)18-16/h6,8,14H,7H2,1-5H3,(H,19,22)/t14-/m1/s1.
What are the key properties of (4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
(4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 331.45 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 136669914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).