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

C33H37N5O3S — CID 42814099

IUPAC2-[3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCOc1ccccc1C1SCC(=O)N(CC(=O)NCc2cccnc2)c2c1c(C(C)(C)C)nn2-c1ccc(C)cc1C
InChIInChI=1S/C33H37N5O3S/c1-21-13-14-25(22(2)16-21)38-32-29(31(36-38)33(3,4)5)30(24-11-7-8-12-26(24)41-6)42-20-28(40)37(32)19-27(39)35-18-23-10-9-15-34-17-23/h7-17,30H,18-20H2,1-6H3,(H,35,39)
InChIKeyXTNSZOGEAGDESY-UHFFFAOYSA-N
MW583.76 g/mol
LogP5.68
Rot. Bonds7

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

2-[3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 42814099) has the molecular formula C33H37N5O3S and a molecular weight of 583.76 g/mol. Its IUPAC name is 2-[3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID42814099
Molecular FormulaC33H37N5O3S
Molecular Weight583.76 g/mol
Exact Mass583.26
IUPAC Name2-[3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCOc1ccccc1C1SCC(=O)N(CC(=O)NCc2cccnc2)c2c1c(C(C)(C)C)nn2-c1ccc(C)cc1C
InChIInChI=1S/C33H37N5O3S/c1-21-13-14-25(22(2)16-21)38-32-29(31(36-38)33(3,4)5)30(24-11-7-8-12-26(24)41-6)42-20-28(40)37(32)19-27(39)35-18-23-10-9-15-34-17-23/h7-17,30H,18-20H2,1-6H3,(H,35,39)
InChIKeyXTNSZOGEAGDESY-UHFFFAOYSA-N
XLogP5.68
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.76
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-tert-butyl-4-(2,5-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide
CID 42812550
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-[(4S)-3-tert-butyl-1-(2-chlorophenyl)-4-(3-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 98150662
2-[(4S)-3-tert-butyl-4-(3-fluorophenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 98412458
2-[(4S)-3-tert-butyl-1-(4-methoxyphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 98444427
2-[3-tert-butyl-4-(3-chlorophenyl)-1-(2,4-dimethylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide
CID 83276131
2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 42812562
2-[(4S)-3-tert-butyl-4-(2-methoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide
CID 98418915
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-(pyridin-3-ylmethyl)acetamide
CID 99686338
2-[3-tert-butyl-1-(3-chlorophenyl)-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[2-(dimethylamino)ethyl]acetamide
CID 42814000
2-[(4S)-3-tert-butyl-4-(2,5-dimethoxyphenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
CID 98431076
2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
CID 93304632

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-[3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide (CID 42814099) is 2-[3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide is COc1ccccc1C1SCC(=O)N(CC(=O)NCc2cccnc2)c2c1c(C(C)(C)C)nn2-c1ccc(C)cc1C.
What is the InChIKey of 2-[3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is XTNSZOGEAGDESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O3S/c1-21-13-14-25(22(2)16-21)38-32-29(31(36-38)33(3,4)5)30(24-11-7-8-12-26(24)41-6)42-20-28(40)37(32)19-27(39)35-18-23-10-9-15-34-17-23/h7-17,30H,18-20H2,1-6H3,(H,35,39).
What are the key properties of 2-[3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide?
2-[3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 583.76 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 42814099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).