2-[4-[3,6-dimethyl-1-(4-methylphenyl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenoxy]acetamide

C23H24N4O3S — CID 135505545

IUPAC2-[4-[3,6-dimethyl-1-(4-methylphenyl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenoxy]acetamide
SMILESCc1ccc(-n2nc(C)c3c2NC(=O)C(C)SC3c2ccc(OCC(N)=O)cc2)cc1
InChIInChI=1S/C23H24N4O3S/c1-13-4-8-17(9-5-13)27-22-20(14(2)26-27)21(31-15(3)23(29)25-22)16-6-10-18(11-7-16)30-12-19(24)28/h4-11,15,21H,12H2,1-3H3,(H2,24,28)(H,25,29)
InChIKeySFKAYYBHHWYTNG-UHFFFAOYSA-N
MW436.54 g/mol
LogP3.52
Rot. Bonds5

About 2-[4-[3,6-dimethyl-1-(4-methylphenyl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenoxy]acetamide

2-[4-[3,6-dimethyl-1-(4-methylphenyl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenoxy]acetamide (PubChem CID 135505545) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is 2-[4-[3,6-dimethyl-1-(4-methylphenyl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[3,6-dimethyl-1-(4-methylphenyl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenoxy]acetamide
PubChem CID135505545
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name2-[4-[3,6-dimethyl-1-(4-methylphenyl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenoxy]acetamide
SMILESCc1ccc(-n2nc(C)c3c2NC(=O)C(C)SC3c2ccc(OCC(N)=O)cc2)cc1
InChIInChI=1S/C23H24N4O3S/c1-13-4-8-17(9-5-13)27-22-20(14(2)26-27)21(31-15(3)23(29)25-22)16-6-10-18(11-7-16)30-12-19(24)28/h4-11,15,21H,12H2,1-3H3,(H2,24,28)(H,25,29)
InChIKeySFKAYYBHHWYTNG-UHFFFAOYSA-N
XLogP3.52
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,6-dimethyl-1-(4-methylphenyl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenoxy]acetamide?
The IUPAC name of 2-[4-[3,6-dimethyl-1-(4-methylphenyl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenoxy]acetamide (CID 135505545) is 2-[4-[3,6-dimethyl-1-(4-methylphenyl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-[3,6-dimethyl-1-(4-methylphenyl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenoxy]acetamide?
The canonical SMILES for 2-[4-[3,6-dimethyl-1-(4-methylphenyl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenoxy]acetamide is Cc1ccc(-n2nc(C)c3c2NC(=O)C(C)SC3c2ccc(OCC(N)=O)cc2)cc1.
What is the InChIKey of 2-[4-[3,6-dimethyl-1-(4-methylphenyl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenoxy]acetamide?
The InChIKey is SFKAYYBHHWYTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-13-4-8-17(9-5-13)27-22-20(14(2)26-27)21(31-15(3)23(29)25-22)16-6-10-18(11-7-16)30-12-19(24)28/h4-11,15,21H,12H2,1-3H3,(H2,24,28)(H,25,29).
What are the key properties of 2-[4-[3,6-dimethyl-1-(4-methylphenyl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenoxy]acetamide?
2-[4-[3,6-dimethyl-1-(4-methylphenyl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenoxy]acetamide has a molecular weight of 436.54 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,6-dimethyl-1-(4-methylphenyl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenoxy]acetamide is sourced from PubChem (CID 135505545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).