2-[4-(2,5-dimethoxyphenyl)-1-methyl-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide

C26H30N4O4S — CID 42812791

IUPAC2-[4-(2,5-dimethoxyphenyl)-1-methyl-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide
SMILESCOc1ccc(OC)c(C2SCC(=O)N(CC(=O)NC(C)C)c3c2c(-c2ccccc2)nn3C)c1
InChIInChI=1S/C26H30N4O4S/c1-16(2)27-21(31)14-30-22(32)15-35-25(19-13-18(33-4)11-12-20(19)34-5)23-24(28-29(3)26(23)30)17-9-7-6-8-10-17/h6-13,16,25H,14-15H2,1-5H3,(H,27,31)
InChIKeyKXXIECDQZZIAAM-UHFFFAOYSA-N
MW494.62 g/mol
LogP3.80
Rot. Bonds7

About 2-[4-(2,5-dimethoxyphenyl)-1-methyl-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide

2-[4-(2,5-dimethoxyphenyl)-1-methyl-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide (PubChem CID 42812791) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is 2-[4-(2,5-dimethoxyphenyl)-1-methyl-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-(2,5-dimethoxyphenyl)-1-methyl-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide
PubChem CID42812791
Molecular FormulaC26H30N4O4S
Molecular Weight494.62 g/mol
Exact Mass494.20
IUPAC Name2-[4-(2,5-dimethoxyphenyl)-1-methyl-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide
SMILESCOc1ccc(OC)c(C2SCC(=O)N(CC(=O)NC(C)C)c3c2c(-c2ccccc2)nn3C)c1
InChIInChI=1S/C26H30N4O4S/c1-16(2)27-21(31)14-30-22(32)15-35-25(19-13-18(33-4)11-12-20(19)34-5)23-24(28-29(3)26(23)30)17-9-7-6-8-10-17/h6-13,16,25H,14-15H2,1-5H3,(H,27,31)
InChIKeyKXXIECDQZZIAAM-UHFFFAOYSA-N
XLogP3.80
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2S)-butan-2-yl]-2-[(4R)-4-(2,5-dimethoxyphenyl)-1-methyl-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
CID 93304924
2-[(4R)-1-(4-fluorophenyl)-4-(2-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide
CID 98424373
N-[(2R)-butan-2-yl]-2-[(4S)-4-(2-methoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
CID 98377070
2-[1-tert-butyl-4-(2,5-dimethoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[2-(dimethylamino)ethyl]acetamide
CID 42812787
2-[4-(2,5-dimethoxyphenyl)-1-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 42812726
ethyl 2-[4-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetate
CID 42812285
2-[4-(2-methoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
CID 46136838
(4R)-4-(2,5-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98421500
2-[(4S)-3-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide
CID 98441046
(4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(2,5-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 99674053
2-[3-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
CID 83277360
(4R)-4-(2,5-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98409994

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dimethoxyphenyl)-1-methyl-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-(2,5-dimethoxyphenyl)-1-methyl-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide (CID 42812791) is 2-[4-(2,5-dimethoxyphenyl)-1-methyl-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-(2,5-dimethoxyphenyl)-1-methyl-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-(2,5-dimethoxyphenyl)-1-methyl-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide is COc1ccc(OC)c(C2SCC(=O)N(CC(=O)NC(C)C)c3c2c(-c2ccccc2)nn3C)c1.
What is the InChIKey of 2-[4-(2,5-dimethoxyphenyl)-1-methyl-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide?
The InChIKey is KXXIECDQZZIAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-16(2)27-21(31)14-30-22(32)15-35-25(19-13-18(33-4)11-12-20(19)34-5)23-24(28-29(3)26(23)30)17-9-7-6-8-10-17/h6-13,16,25H,14-15H2,1-5H3,(H,27,31).
What are the key properties of 2-[4-(2,5-dimethoxyphenyl)-1-methyl-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide?
2-[4-(2,5-dimethoxyphenyl)-1-methyl-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide has a molecular weight of 494.62 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dimethoxyphenyl)-1-methyl-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 42812791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).