1-(2,2-dimethyloxan-4-yl)-4-(4-ethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C22H29N3O3S — CID 3781011

IUPAC1-(2,2-dimethyloxan-4-yl)-4-(4-ethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCCOc1ccc(C2SCC(=O)Nc3c2c(C)nn3C2CCOC(C)(C)C2)cc1
InChIInChI=1S/C22H29N3O3S/c1-5-27-17-8-6-15(7-9-17)20-19-14(2)24-25(21(19)23-18(26)13-29-20)16-10-11-28-22(3,4)12-16/h6-9,16,20H,5,10-13H2,1-4H3,(H,23,26)
InChIKeyHOCMUOBLOHZWPG-UHFFFAOYSA-N
MW415.56 g/mol
LogP4.50
Rot. Bonds4

About 1-(2,2-dimethyloxan-4-yl)-4-(4-ethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

1-(2,2-dimethyloxan-4-yl)-4-(4-ethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 3781011) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is 1-(2,2-dimethyloxan-4-yl)-4-(4-ethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name1-(2,2-dimethyloxan-4-yl)-4-(4-ethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID3781011
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name1-(2,2-dimethyloxan-4-yl)-4-(4-ethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCCOc1ccc(C2SCC(=O)Nc3c2c(C)nn3C2CCOC(C)(C)C2)cc1
InChIInChI=1S/C22H29N3O3S/c1-5-27-17-8-6-15(7-9-17)20-19-14(2)24-25(21(19)23-18(26)13-29-20)16-10-11-28-22(3,4)12-16/h6-9,16,20H,5,10-13H2,1-4H3,(H,23,26)
InChIKeyHOCMUOBLOHZWPG-UHFFFAOYSA-N
XLogP4.50
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyloxan-4-yl)-4-(4-ethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 1-(2,2-dimethyloxan-4-yl)-4-(4-ethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 3781011) is 1-(2,2-dimethyloxan-4-yl)-4-(4-ethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 1-(2,2-dimethyloxan-4-yl)-4-(4-ethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 1-(2,2-dimethyloxan-4-yl)-4-(4-ethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is CCOc1ccc(C2SCC(=O)Nc3c2c(C)nn3C2CCOC(C)(C)C2)cc1.
What is the InChIKey of 1-(2,2-dimethyloxan-4-yl)-4-(4-ethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is HOCMUOBLOHZWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-5-27-17-8-6-15(7-9-17)20-19-14(2)24-25(21(19)23-18(26)13-29-20)16-10-11-28-22(3,4)12-16/h6-9,16,20H,5,10-13H2,1-4H3,(H,23,26).
What are the key properties of 1-(2,2-dimethyloxan-4-yl)-4-(4-ethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
1-(2,2-dimethyloxan-4-yl)-4-(4-ethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 415.56 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyloxan-4-yl)-4-(4-ethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 3781011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).