2-[(4S)-3-tert-butyl-4-(3-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide

C29H36N4O2S — CID 93305712

IUPAC2-[(4S)-3-tert-butyl-4-(3-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1C(=O)CS[C@@H](c2cccc(C)c2)c2c(C(C)(C)C)nn(-c3ccc(C)cc3)c21
InChIInChI=1S/C29H36N4O2S/c1-7-15-30-23(34)17-32-24(35)18-36-26(21-10-8-9-20(3)16-21)25-27(29(4,5)6)31-33(28(25)32)22-13-11-19(2)12-14-22/h8-14,16,26H,7,15,17-18H2,1-6H3,(H,30,34)/t26-/m0/s1
InChIKeyOSNKSXZYXFYNRW-SANMLTNESA-N
MW504.70 g/mol
LogP5.48
Rot. Bonds6

About 2-[(4S)-3-tert-butyl-4-(3-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide

2-[(4S)-3-tert-butyl-4-(3-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide (PubChem CID 93305712) has the molecular formula C29H36N4O2S and a molecular weight of 504.70 g/mol. Its IUPAC name is 2-[(4S)-3-tert-butyl-4-(3-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-[(4S)-3-tert-butyl-4-(3-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
PubChem CID93305712
Molecular FormulaC29H36N4O2S
Molecular Weight504.70 g/mol
Exact Mass504.26
IUPAC Name2-[(4S)-3-tert-butyl-4-(3-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1C(=O)CS[C@@H](c2cccc(C)c2)c2c(C(C)(C)C)nn(-c3ccc(C)cc3)c21
InChIInChI=1S/C29H36N4O2S/c1-7-15-30-23(34)17-32-24(35)18-36-26(21-10-8-9-20(3)16-21)25-27(29(4,5)6)31-33(28(25)32)22-13-11-19(2)12-14-22/h8-14,16,26H,7,15,17-18H2,1-6H3,(H,30,34)/t26-/m0/s1
InChIKeyOSNKSXZYXFYNRW-SANMLTNESA-N
XLogP5.48
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.70
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4R)-3-tert-butyl-1-(4-methoxyphenyl)-4-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
CID 93289233
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-[(4R)-3-tert-butyl-1-(4-methoxyphenyl)-4-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[2-(dimethylamino)ethyl]acetamide
CID 98433560
2-[(4S)-3-tert-butyl-1-(4-fluorophenyl)-4-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide
CID 93305347
2-[(4R)-3-tert-butyl-4-(3-chlorophenyl)-1-(2-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
CID 93304938
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
2-[(4R)-3-tert-butyl-1-(2-chlorophenyl)-4-(3-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
CID 93289227
2-[(4R)-3-tert-butyl-4-(3-fluorophenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 98150640
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
2-[(4S)-3-tert-butyl-1-(3-chlorophenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
CID 93289251

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-3-tert-butyl-4-(3-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide?
The IUPAC name of 2-[(4S)-3-tert-butyl-4-(3-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide (CID 93305712) is 2-[(4S)-3-tert-butyl-4-(3-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide.
What is the SMILES notation for 2-[(4S)-3-tert-butyl-4-(3-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide?
The canonical SMILES for 2-[(4S)-3-tert-butyl-4-(3-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide is CCCNC(=O)CN1C(=O)CS[C@@H](c2cccc(C)c2)c2c(C(C)(C)C)nn(-c3ccc(C)cc3)c21.
What is the InChIKey of 2-[(4S)-3-tert-butyl-4-(3-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide?
The InChIKey is OSNKSXZYXFYNRW-SANMLTNESA-N. The full InChI is InChI=1S/C29H36N4O2S/c1-7-15-30-23(34)17-32-24(35)18-36-26(21-10-8-9-20(3)16-21)25-27(29(4,5)6)31-33(28(25)32)22-13-11-19(2)12-14-22/h8-14,16,26H,7,15,17-18H2,1-6H3,(H,30,34)/t26-/m0/s1.
What are the key properties of 2-[(4S)-3-tert-butyl-4-(3-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide?
2-[(4S)-3-tert-butyl-4-(3-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide has a molecular weight of 504.70 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-3-tert-butyl-4-(3-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide is sourced from PubChem (CID 93305712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).