3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-methylphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one

C33H42N4O2S — CID 42813791

IUPAC3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-methylphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1ccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)N2CCC(C)CC2)C(=O)CSC3c2ccccc2C)c(C)c1
InChIInChI=1S/C33H42N4O2S/c1-21-14-16-35(17-15-21)27(38)19-36-28(39)20-40-30(25-11-9-8-10-23(25)3)29-31(33(5,6)7)34-37(32(29)36)26-13-12-22(2)18-24(26)4/h8-13,18,21,30H,14-17,19-20H2,1-7H3
InChIKeyLIRRTNCEWBRYFE-UHFFFAOYSA-N
MW558.79 g/mol
LogP6.52
Rot. Bonds4

About 3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-methylphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one

3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-methylphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 42813791) has the molecular formula C33H42N4O2S and a molecular weight of 558.79 g/mol. Its IUPAC name is 3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-methylphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-methylphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID42813791
Molecular FormulaC33H42N4O2S
Molecular Weight558.79 g/mol
Exact Mass558.30
IUPAC Name3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-methylphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1ccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)N2CCC(C)CC2)C(=O)CSC3c2ccccc2C)c(C)c1
InChIInChI=1S/C33H42N4O2S/c1-21-14-16-35(17-15-21)27(38)19-36-28(39)20-40-30(25-11-9-8-10-23(25)3)29-31(33(5,6)7)34-37(32(29)36)26-13-12-22(2)18-24(26)4/h8-13,18,21,30H,14-17,19-20H2,1-7H3
InChIKeyLIRRTNCEWBRYFE-UHFFFAOYSA-N
XLogP6.52
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.79
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-3-tert-butyl-4-(2-methylphenyl)-1-(3-methylphenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 93305483
(4R)-3-tert-butyl-1-(2,4-dimethylphenyl)-4-(3-fluorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 93305250
(4R)-3-tert-butyl-1-(2-ethylphenyl)-4-(4-methoxyphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98445260
N-[(2S)-butan-2-yl]-2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
CID 98376964
3-tert-butyl-4-(3-methylphenyl)-1-(4-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 83279704
(4S)-3-tert-butyl-4-(2,5-dimethoxyphenyl)-1-(3-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98440698
3-tert-butyl-4-(2-fluorophenyl)-1-(4-fluorophenyl)-8-(2-oxo-2-piperidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 42799233
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
3-tert-butyl-4-(2-chlorophenyl)-1-(4-methoxyphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 42812800
2-[3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(4-methylphenyl)acetamide
CID 42798962
(4S)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2-chlorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98426703
N-[(2R)-butan-2-yl]-2-[(4R)-3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
CID 93289166

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-methylphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-methylphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one (CID 42813791) is 3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-methylphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-methylphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-methylphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1ccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)N2CCC(C)CC2)C(=O)CSC3c2ccccc2C)c(C)c1.
What is the InChIKey of 3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-methylphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is LIRRTNCEWBRYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O2S/c1-21-14-16-35(17-15-21)27(38)19-36-28(39)20-40-30(25-11-9-8-10-23(25)3)29-31(33(5,6)7)34-37(32(29)36)26-13-12-22(2)18-24(26)4/h8-13,18,21,30H,14-17,19-20H2,1-7H3.
What are the key properties of 3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-methylphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-methylphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 558.79 g/mol, XLogP of 6.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-methylphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 42813791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).