2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-methyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide

C26H36N4O5S — CID 42812598

IUPAC2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-methyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1ccc(C2SCC(=O)N(CC(=O)NCC3CCCO3)c3c2c(C(C)(C)C)nn3C)cc1OC
InChIInChI=1S/C26H36N4O5S/c1-26(2,3)24-22-23(16-9-10-18(33-5)19(12-16)34-6)36-15-21(32)30(25(22)29(4)28-24)14-20(31)27-13-17-8-7-11-35-17/h9-10,12,17,23H,7-8,11,13-15H2,1-6H3,(H,27,31)
InChIKeyRQSSHBMWMUWZJX-UHFFFAOYSA-N
MW516.66 g/mol
LogP3.20
Rot. Bonds7

About 2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-methyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide

2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-methyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 42812598) has the molecular formula C26H36N4O5S and a molecular weight of 516.66 g/mol. Its IUPAC name is 2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-methyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-methyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID42812598
Molecular FormulaC26H36N4O5S
Molecular Weight516.66 g/mol
Exact Mass516.24
IUPAC Name2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-methyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1ccc(C2SCC(=O)N(CC(=O)NCC3CCCO3)c3c2c(C(C)(C)C)nn3C)cc1OC
InChIInChI=1S/C26H36N4O5S/c1-26(2,3)24-22-23(16-9-10-18(33-5)19(12-16)34-6)36-15-21(32)30(25(22)29(4)28-24)14-20(31)27-13-17-8-7-11-35-17/h9-10,12,17,23H,7-8,11,13-15H2,1-6H3,(H,27,31)
InChIKeyRQSSHBMWMUWZJX-UHFFFAOYSA-N
XLogP3.20
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.66
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-methyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)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-[(4S)-4-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 98439958
2-[(4S)-3-tert-butyl-4-(3-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 98444451
2-[(4R)-3-tert-butyl-4-(3-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 98444450
2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide
CID 42812561
2-[3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 83276130
2-[3-tert-butyl-1-(3-chlorophenyl)-4-(3,4-dimethoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid
CID 42812287
2-[(4S)-1,4-bis(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 98439975
2-[3-tert-butyl-1-methyl-4-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide
CID 42813874
2-[3-tert-butyl-1-(2-chlorophenyl)-4-(3,4-dimethoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methylbutan-2-yl)acetamide
CID 42799162
2-[1-(2-methylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 42813944
2-[3-tert-butyl-4-(3-chlorophenyl)-1-methyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide
CID 42812586
2-(3-tert-butyl-1-methyl-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl)-N-(3-methoxypropyl)acetamide
CID 42812918

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-methyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-methyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide (CID 42812598) is 2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-methyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-methyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-methyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide is COc1ccc(C2SCC(=O)N(CC(=O)NCC3CCCO3)c3c2c(C(C)(C)C)nn3C)cc1OC.
What is the InChIKey of 2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-methyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is RQSSHBMWMUWZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O5S/c1-26(2,3)24-22-23(16-9-10-18(33-5)19(12-16)34-6)36-15-21(32)30(25(22)29(4)28-24)14-20(31)27-13-17-8-7-11-35-17/h9-10,12,17,23H,7-8,11,13-15H2,1-6H3,(H,27,31).
What are the key properties of 2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-methyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide?
2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-methyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 516.66 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-methyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 42812598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).