2-[(4R)-1,3-ditert-butyl-4-(2-chlorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide

C25H35ClN4O2S — CID 93304728

IUPAC2-[(4R)-1,3-ditert-butyl-4-(2-chlorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1C(=O)CS[C@@H](c2ccccc2Cl)c2c(C(C)(C)C)nn(C(C)(C)C)c21
InChIInChI=1S/C25H35ClN4O2S/c1-8-13-27-18(31)14-29-19(32)15-33-21(16-11-9-10-12-17(16)26)20-22(24(2,3)4)28-30(23(20)29)25(5,6)7/h9-12,21H,8,13-15H2,1-7H3,(H,27,31)/t21-/m0/s1
InChIKeySCVSVBRNALHDGA-NRFANRHFSA-N
MW491.10 g/mol
LogP5.28
Rot. Bonds5

About 2-[(4R)-1,3-ditert-butyl-4-(2-chlorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide

2-[(4R)-1,3-ditert-butyl-4-(2-chlorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide (PubChem CID 93304728) has the molecular formula C25H35ClN4O2S and a molecular weight of 491.10 g/mol. Its IUPAC name is 2-[(4R)-1,3-ditert-butyl-4-(2-chlorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-[(4R)-1,3-ditert-butyl-4-(2-chlorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
PubChem CID93304728
Molecular FormulaC25H35ClN4O2S
Molecular Weight491.10 g/mol
Exact Mass490.22
IUPAC Name2-[(4R)-1,3-ditert-butyl-4-(2-chlorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1C(=O)CS[C@@H](c2ccccc2Cl)c2c(C(C)(C)C)nn(C(C)(C)C)c21
InChIInChI=1S/C25H35ClN4O2S/c1-8-13-27-18(31)14-29-19(32)15-33-21(16-11-9-10-12-17(16)26)20-22(24(2,3)4)28-30(23(20)29)25(5,6)7/h9-12,21H,8,13-15H2,1-7H3,(H,27,31)/t21-/m0/s1
InChIKeySCVSVBRNALHDGA-NRFANRHFSA-N
XLogP5.28
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.10
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4S)-1,3-ditert-butyl-4-(2-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
CID 93304687
2-(1,3-ditert-butyl-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl)-N-propylacetamide
CID 42812573
2-[3-tert-butyl-4-(2-chlorophenyl)-1-(2-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-pentylacetamide
CID 42799213
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
1,3-ditert-butyl-4-(2-chlorophenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 83279705
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-[(4R)-3-tert-butyl-1-(2-chlorophenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
CID 93304700
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-chlorophenyl)-1-(2-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
CID 93304938
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
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
2-[(4R)-4-(1,3-benzodioxol-5-yl)-1,3-ditert-butyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide
CID 93305549

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-1,3-ditert-butyl-4-(2-chlorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide?
The IUPAC name of 2-[(4R)-1,3-ditert-butyl-4-(2-chlorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide (CID 93304728) is 2-[(4R)-1,3-ditert-butyl-4-(2-chlorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide.
What is the SMILES notation for 2-[(4R)-1,3-ditert-butyl-4-(2-chlorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide?
The canonical SMILES for 2-[(4R)-1,3-ditert-butyl-4-(2-chlorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide is CCCNC(=O)CN1C(=O)CS[C@@H](c2ccccc2Cl)c2c(C(C)(C)C)nn(C(C)(C)C)c21.
What is the InChIKey of 2-[(4R)-1,3-ditert-butyl-4-(2-chlorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide?
The InChIKey is SCVSVBRNALHDGA-NRFANRHFSA-N. The full InChI is InChI=1S/C25H35ClN4O2S/c1-8-13-27-18(31)14-29-19(32)15-33-21(16-11-9-10-12-17(16)26)20-22(24(2,3)4)28-30(23(20)29)25(5,6)7/h9-12,21H,8,13-15H2,1-7H3,(H,27,31)/t21-/m0/s1.
What are the key properties of 2-[(4R)-1,3-ditert-butyl-4-(2-chlorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide?
2-[(4R)-1,3-ditert-butyl-4-(2-chlorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide has a molecular weight of 491.10 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-1,3-ditert-butyl-4-(2-chlorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide is sourced from PubChem (CID 93304728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).