1-(2,2-dimethyloxan-4-yl)-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

C22H27N5O4S — CID 71828519

IUPAC1-(2,2-dimethyloxan-4-yl)-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCn1c(=O)n(C)c2cc(C3SCC(=O)Nc4c3c(=O)[nH]n4C3CCOC(C)(C)C3)ccc21
InChIInChI=1S/C22H27N5O4S/c1-22(2)10-13(7-8-31-22)27-19-17(20(29)24-27)18(32-11-16(28)23-19)12-5-6-14-15(9-12)26(4)21(30)25(14)3/h5-6,9,13,18H,7-8,10-11H2,1-4H3,(H,23,28)(H,24,29)
InChIKeyPXJAFPWXAMQDIR-UHFFFAOYSA-N
MW457.56 g/mol
LogP2.27
Rot. Bonds2

About 1-(2,2-dimethyloxan-4-yl)-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

1-(2,2-dimethyloxan-4-yl)-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 71828519) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is 1-(2,2-dimethyloxan-4-yl)-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name1-(2,2-dimethyloxan-4-yl)-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID71828519
Molecular FormulaC22H27N5O4S
Molecular Weight457.56 g/mol
Exact Mass457.18
IUPAC Name1-(2,2-dimethyloxan-4-yl)-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCn1c(=O)n(C)c2cc(C3SCC(=O)Nc4c3c(=O)[nH]n4C3CCOC(C)(C)C3)ccc21
InChIInChI=1S/C22H27N5O4S/c1-22(2)10-13(7-8-31-22)27-19-17(20(29)24-27)18(32-11-16(28)23-19)12-5-6-14-15(9-12)26(4)21(30)25(14)3/h5-6,9,13,18H,7-8,10-11H2,1-4H3,(H,23,28)(H,24,29)
InChIKeyPXJAFPWXAMQDIR-UHFFFAOYSA-N
XLogP2.27
TPSA103.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyloxan-4-yl)-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of 1-(2,2-dimethyloxan-4-yl)-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 71828519) is 1-(2,2-dimethyloxan-4-yl)-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.
What is the SMILES notation for 1-(2,2-dimethyloxan-4-yl)-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for 1-(2,2-dimethyloxan-4-yl)-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is Cn1c(=O)n(C)c2cc(C3SCC(=O)Nc4c3c(=O)[nH]n4C3CCOC(C)(C)C3)ccc21.
What is the InChIKey of 1-(2,2-dimethyloxan-4-yl)-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is PXJAFPWXAMQDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S/c1-22(2)10-13(7-8-31-22)27-19-17(20(29)24-27)18(32-11-16(28)23-19)12-5-6-14-15(9-12)26(4)21(30)25(14)3/h5-6,9,13,18H,7-8,10-11H2,1-4H3,(H,23,28)(H,24,29).
What are the key properties of 1-(2,2-dimethyloxan-4-yl)-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
1-(2,2-dimethyloxan-4-yl)-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 457.56 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyloxan-4-yl)-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 71828519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).