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

C27H32N4O4S — CID 93304924

IUPACN-[(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
SMILESCC[C@H](C)NC(=O)CN1C(=O)CS[C@@H](c2cc(OC)ccc2OC)c2c(-c3ccccc3)nn(C)c21
InChIInChI=1S/C27H32N4O4S/c1-6-17(2)28-22(32)15-31-23(33)16-36-26(20-14-19(34-4)12-13-21(20)35-5)24-25(29-30(3)27(24)31)18-10-8-7-9-11-18/h7-14,17,26H,6,15-16H2,1-5H3,(H,28,32)/t17-,26-/m0/s1
InChIKeyINVYWZRQGVIWMU-QLXKLKPCSA-N
MW508.64 g/mol
LogP4.19
Rot. Bonds8

About 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

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 (PubChem CID 93304924) has the molecular formula C27H32N4O4S and a molecular weight of 508.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID93304924
Molecular FormulaC27H32N4O4S
Molecular Weight508.64 g/mol
Exact Mass508.21
IUPAC NameN-[(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
SMILESCC[C@H](C)NC(=O)CN1C(=O)CS[C@@H](c2cc(OC)ccc2OC)c2c(-c3ccccc3)nn(C)c21
InChIInChI=1S/C27H32N4O4S/c1-6-17(2)28-22(32)15-31-23(33)16-36-26(20-14-19(34-4)12-13-21(20)35-5)24-25(29-30(3)27(24)31)18-10-8-7-9-11-18/h7-14,17,26H,6,15-16H2,1-5H3,(H,28,32)/t17-,26-/m0/s1
InChIKeyINVYWZRQGVIWMU-QLXKLKPCSA-N
XLogP4.19
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.64
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
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-[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
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-[(2S)-butan-2-yl]-2-[(4R)-1-(4-fluorophenyl)-4-(2-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
CID 98377045
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
(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
N-[(2S)-butan-2-yl]-2-[(4S)-4-(3-chlorophenyl)-1-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
CID 98377030

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](C)NC(=O)CN1C(=O)CS[C@@H](c2cc(OC)ccc2OC)c2c(-c3ccccc3)nn(C)c21.
What is the InChIKey of 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?
The InChIKey is INVYWZRQGVIWMU-QLXKLKPCSA-N. The full InChI is InChI=1S/C27H32N4O4S/c1-6-17(2)28-22(32)15-31-23(33)16-36-26(20-14-19(34-4)12-13-21(20)35-5)24-25(29-30(3)27(24)31)18-10-8-7-9-11-18/h7-14,17,26H,6,15-16H2,1-5H3,(H,28,32)/t17-,26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 508.64 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 93304924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).