4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-methyl-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one

C24H30N4O5S — CID 42813862

IUPAC4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-methyl-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCn1nc(C(C)(C)C)c2c1N(CC(=O)N1CCOCC1)C(=O)CSC2c1ccc2c(c1)OCO2
InChIInChI=1S/C24H30N4O5S/c1-24(2,3)22-20-21(15-5-6-16-17(11-15)33-14-32-16)34-13-19(30)28(23(20)26(4)25-22)12-18(29)27-7-9-31-10-8-27/h5-6,11,21H,7-10,12-14H2,1-4H3
InChIKeySJIPXDQBHPBYGJ-UHFFFAOYSA-N
MW486.59 g/mol
LogP2.47
Rot. Bonds3

About 4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-methyl-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one

4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-methyl-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 42813862) has the molecular formula C24H30N4O5S and a molecular weight of 486.59 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-methyl-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-methyl-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID42813862
Molecular FormulaC24H30N4O5S
Molecular Weight486.59 g/mol
Exact Mass486.19
IUPAC Name4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-methyl-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCn1nc(C(C)(C)C)c2c1N(CC(=O)N1CCOCC1)C(=O)CSC2c1ccc2c(c1)OCO2
InChIInChI=1S/C24H30N4O5S/c1-24(2,3)22-20-21(15-5-6-16-17(11-15)33-14-32-16)34-13-19(30)28(23(20)26(4)25-22)12-18(29)27-7-9-31-10-8-27/h5-6,11,21H,7-10,12-14H2,1-4H3
InChIKeySJIPXDQBHPBYGJ-UHFFFAOYSA-N
XLogP2.47
TPSA86.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-methyl-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one with MolForge

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Related Compounds

(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
4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(3-chlorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 46136886
(4S)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(4-fluorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98462418
3-tert-butyl-4-(3-chlorophenyl)-1-methyl-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 42812587
2-[(4R)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide
CID 98426184
(4S)-3-tert-butyl-4-(3-chlorophenyl)-1-(4-methoxyphenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98440626
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-[(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
2-[4-(1,3-benzodioxol-5-yl)-1,3-ditert-butyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 42813937
(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
2-[(4R)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide
CID 98418889
2-[(4R)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2,3-dimethylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide
CID 98418935

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-methyl-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-methyl-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one (CID 42813862) is 4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-methyl-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-methyl-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-methyl-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one is Cn1nc(C(C)(C)C)c2c1N(CC(=O)N1CCOCC1)C(=O)CSC2c1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-methyl-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is SJIPXDQBHPBYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5S/c1-24(2,3)22-20-21(15-5-6-16-17(11-15)33-14-32-16)34-13-19(30)28(23(20)26(4)25-22)12-18(29)27-7-9-31-10-8-27/h5-6,11,21H,7-10,12-14H2,1-4H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-methyl-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-methyl-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 486.59 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-methyl-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 42813862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).