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

C29H32N4O4S — CID 98426184

IUPAC2-[(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
SMILESCc1ccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)NC2CC2)C(=O)CS[C@@H]3c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C29H32N4O4S/c1-17-5-10-20(11-6-17)33-28-25(27(31-33)29(2,3)4)26(18-7-12-21-22(13-18)37-16-36-21)38-15-24(35)32(28)14-23(34)30-19-8-9-19/h5-7,10-13,19,26H,8-9,14-16H2,1-4H3,(H,30,34)/t26-/m1/s1
InChIKeyVMOAFUMHRFCLQW-AREMUKBSSA-N
MW532.67 g/mol
LogP4.65
Rot. Bonds5

About 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

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 (PubChem CID 98426184) has the molecular formula C29H32N4O4S and a molecular weight of 532.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID98426184
Molecular FormulaC29H32N4O4S
Molecular Weight532.67 g/mol
Exact Mass532.21
IUPAC Name2-[(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
SMILESCc1ccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)NC2CC2)C(=O)CS[C@@H]3c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C29H32N4O4S/c1-17-5-10-20(11-6-17)33-28-25(27(31-33)29(2,3)4)26(18-7-12-21-22(13-18)37-16-36-21)38-15-24(35)32(28)14-23(34)30-19-8-9-19/h5-7,10-13,19,26H,8-9,14-16H2,1-4H3,(H,30,34)/t26-/m1/s1
InChIKeyVMOAFUMHRFCLQW-AREMUKBSSA-N
XLogP4.65
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.67
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
(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
2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide
CID 91635387
2-[3-tert-butyl-1-methyl-4-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide
CID 42813874
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
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
2-[(4S)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2-chlorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide
CID 98409969
(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
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-[(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-(4-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-ethoxyacetamide
CID 42798996
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)NC2CC2)C(=O)CS[C@@H]3c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 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?
The InChIKey is VMOAFUMHRFCLQW-AREMUKBSSA-N. The full InChI is InChI=1S/C29H32N4O4S/c1-17-5-10-20(11-6-17)33-28-25(27(31-33)29(2,3)4)26(18-7-12-21-22(13-18)37-16-36-21)38-15-24(35)32(28)14-23(34)30-19-8-9-19/h5-7,10-13,19,26H,8-9,14-16H2,1-4H3,(H,30,34)/t26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 532.67 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98426184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).