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

C31H33N5O3S — CID 42814107

IUPAC2-[1-tert-butyl-4-(2-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide
SMILESCOc1ccccc1C1SCC(=O)N(CC(=O)NCc2ccccn2)c2c1c(-c1ccccc1)nn2C(C)(C)C
InChIInChI=1S/C31H33N5O3S/c1-31(2,3)36-30-27(28(34-36)21-12-6-5-7-13-21)29(23-15-8-9-16-24(23)39-4)40-20-26(38)35(30)19-25(37)33-18-22-14-10-11-17-32-22/h5-17,29H,18-20H2,1-4H3,(H,33,37)
InChIKeyUBECZTSUNUKFAA-UHFFFAOYSA-N
MW555.70 g/mol
LogP5.19
Rot. Bonds7

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

2-[1-tert-butyl-4-(2-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 42814107) has the molecular formula C31H33N5O3S and a molecular weight of 555.70 g/mol. Its IUPAC name is 2-[1-tert-butyl-4-(2-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[1-tert-butyl-4-(2-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide
PubChem CID42814107
Molecular FormulaC31H33N5O3S
Molecular Weight555.70 g/mol
Exact Mass555.23
IUPAC Name2-[1-tert-butyl-4-(2-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide
SMILESCOc1ccccc1C1SCC(=O)N(CC(=O)NCc2ccccn2)c2c1c(-c1ccccc1)nn2C(C)(C)C
InChIInChI=1S/C31H33N5O3S/c1-31(2,3)36-30-27(28(34-36)21-12-6-5-7-13-21)29(23-15-8-9-16-24(23)39-4)40-20-26(38)35(30)19-25(37)33-18-22-14-10-11-17-32-22/h5-17,29H,18-20H2,1-4H3,(H,33,37)
InChIKeyUBECZTSUNUKFAA-UHFFFAOYSA-N
XLogP5.19
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.70
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[(4S)-1-(4-fluorophenyl)-4-(2-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 98150758
2-[1-tert-butyl-4-(2-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide
CID 91635399
2-[(4S)-4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 99669060
2-[1-tert-butyl-4-(2-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid
CID 42812345
2-[(4R)-1,3-ditert-butyl-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide
CID 93305548
2-[(4S)-1,3-ditert-butyl-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[2-(dimethylamino)ethyl]acetamide
CID 93305716
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
2-[(4R)-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 98408162
2-[(4R)-4-(2,4-difluorophenyl)-1-(2,4-dimethylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 98150857
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-tert-butyl-4-(2-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of 2-[1-tert-butyl-4-(2-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide (CID 42814107) is 2-[1-tert-butyl-4-(2-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[1-tert-butyl-4-(2-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for 2-[1-tert-butyl-4-(2-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide is COc1ccccc1C1SCC(=O)N(CC(=O)NCc2ccccn2)c2c1c(-c1ccccc1)nn2C(C)(C)C.
What is the InChIKey of 2-[1-tert-butyl-4-(2-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is UBECZTSUNUKFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O3S/c1-31(2,3)36-30-27(28(34-36)21-12-6-5-7-13-21)29(23-15-8-9-16-24(23)39-4)40-20-26(38)35(30)19-25(37)33-18-22-14-10-11-17-32-22/h5-17,29H,18-20H2,1-4H3,(H,33,37).
What are the key properties of 2-[1-tert-butyl-4-(2-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide?
2-[1-tert-butyl-4-(2-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 555.70 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-tert-butyl-4-(2-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 42814107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).