5-(2-methoxyethyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide

C25H28N4O4S — CID 50791561

IUPAC5-(2-methoxyethyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide
SMILESCOCCN1C(=O)CSc2c(c(C)nn2-c2ccccc2)C1C(=O)NCc1ccccc1OC
InChIInChI=1S/C25H28N4O4S/c1-17-22-23(24(31)26-15-18-9-7-8-12-20(18)33-3)28(13-14-32-2)21(30)16-34-25(22)29(27-17)19-10-5-4-6-11-19/h4-12,23H,13-16H2,1-3H3,(H,26,31)
InChIKeyHOUVPTONXWRZKN-UHFFFAOYSA-N
MW480.59 g/mol
LogP3.13
Rot. Bonds8

About 5-(2-methoxyethyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide

5-(2-methoxyethyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide (PubChem CID 50791561) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is 5-(2-methoxyethyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide.

Molecular Properties

Compound Name5-(2-methoxyethyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide
PubChem CID50791561
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC Name5-(2-methoxyethyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide
SMILESCOCCN1C(=O)CSc2c(c(C)nn2-c2ccccc2)C1C(=O)NCc1ccccc1OC
InChIInChI=1S/C25H28N4O4S/c1-17-22-23(24(31)26-15-18-9-7-8-12-20(18)33-3)28(13-14-32-2)21(30)16-34-25(22)29(27-17)19-10-5-4-6-11-19/h4-12,23H,13-16H2,1-3H3,(H,26,31)
InChIKeyHOUVPTONXWRZKN-UHFFFAOYSA-N
XLogP3.13
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyethyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide?
The IUPAC name of 5-(2-methoxyethyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide (CID 50791561) is 5-(2-methoxyethyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide.
What is the SMILES notation for 5-(2-methoxyethyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide?
The canonical SMILES for 5-(2-methoxyethyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide is COCCN1C(=O)CSc2c(c(C)nn2-c2ccccc2)C1C(=O)NCc1ccccc1OC.
What is the InChIKey of 5-(2-methoxyethyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide?
The InChIKey is HOUVPTONXWRZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-17-22-23(24(31)26-15-18-9-7-8-12-20(18)33-3)28(13-14-32-2)21(30)16-34-25(22)29(27-17)19-10-5-4-6-11-19/h4-12,23H,13-16H2,1-3H3,(H,26,31).
What are the key properties of 5-(2-methoxyethyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide?
5-(2-methoxyethyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide has a molecular weight of 480.59 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyethyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide is sourced from PubChem (CID 50791561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).