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

C22H24N6O4S — CID 136833057

IUPAC2-[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
SMILESCOc1cc([C@H]2SCC(=O)Nc3c2c(C)nn3-c2nc(C)cc(C)n2)ccc1OCC(N)=O
InChIInChI=1S/C22H24N6O4S/c1-11-7-12(2)25-22(24-11)28-21-19(13(3)27-28)20(33-10-18(30)26-21)14-5-6-15(16(8-14)31-4)32-9-17(23)29/h5-8,20H,9-10H2,1-4H3,(H2,23,29)(H,26,30)/t20-/m1/s1
InChIKeyCCQGGFPIEPXMLL-HXUWFJFHSA-N
MW468.54 g/mol
LogP2.23
Rot. Bonds6

About 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

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 (PubChem CID 136833057) has the molecular formula C22H24N6O4S and a molecular weight of 468.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID136833057
Molecular FormulaC22H24N6O4S
Molecular Weight468.54 g/mol
Exact Mass468.16
IUPAC Name2-[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
SMILESCOc1cc([C@H]2SCC(=O)Nc3c2c(C)nn3-c2nc(C)cc(C)n2)ccc1OCC(N)=O
InChIInChI=1S/C22H24N6O4S/c1-11-7-12(2)25-22(24-11)28-21-19(13(3)27-28)20(33-10-18(30)26-21)14-5-6-15(16(8-14)31-4)32-9-17(23)29/h5-8,20H,9-10H2,1-4H3,(H2,23,29)(H,26,30)/t20-/m1/s1
InChIKeyCCQGGFPIEPXMLL-HXUWFJFHSA-N
XLogP2.23
TPSA134.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 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

2-[2-methoxy-4-(3-methyl-7-oxo-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenoxy]acetamide
CID 135654688
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
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)-1-(4,6-dimethylpyrimidin-2-yl)-4-(3-methoxy-4-propoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871172
(4R)-4-(3-methoxy-4-propan-2-yloxyphenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135950629
2-[4-[1-(1H-benzimidazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]-2-methoxyphenoxy]acetamide
CID 135656016
1-(2-chlorophenyl)-4-(3,4-dimethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823654
(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
2-[2-methoxy-4-[(4S)-3-methyl-6-oxo-1-propyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetamide
CID 136713751
1-(4,6-dimethylpyrimidin-2-yl)-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135584729
2-[5-[(4S)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]-2-methoxyphenoxy]acetamide
CID 136826050
2-[4-[(4R)-1-(1,3-benzothiazol-2-yl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenoxy]acetamide
CID 136807133

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc([C@H]2SCC(=O)Nc3c2c(C)nn3-c2nc(C)cc(C)n2)ccc1OCC(N)=O.
What is the InChIKey of 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?
The InChIKey is CCQGGFPIEPXMLL-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H24N6O4S/c1-11-7-12(2)25-22(24-11)28-21-19(13(3)27-28)20(33-10-18(30)26-21)14-5-6-15(16(8-14)31-4)32-9-17(23)29/h5-8,20H,9-10H2,1-4H3,(H2,23,29)(H,26,30)/t20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 468.54 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136833057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).