(4S)-4-tert-butyl-1-cyclooctyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

C18H29N3O2S — CID 96557443

IUPAC(4S)-4-tert-butyl-1-cyclooctyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCC(C)(C)[C@@H]1SCC(=O)Nc2c1c(=O)[nH]n2C1CCCCCCC1
InChIInChI=1S/C18H29N3O2S/c1-18(2,3)15-14-16(19-13(22)11-24-15)21(20-17(14)23)12-9-7-5-4-6-8-10-12/h12,15H,4-11H2,1-3H3,(H,19,22)(H,20,23)/t15-/m1/s1
InChIKeyITIGQOPKJOKMQR-OAHLLOKOSA-N
MW351.52 g/mol
LogP4.23
Rot. Bonds1

About (4S)-4-tert-butyl-1-cyclooctyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

(4S)-4-tert-butyl-1-cyclooctyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 96557443) has the molecular formula C18H29N3O2S and a molecular weight of 351.52 g/mol. Its IUPAC name is (4S)-4-tert-butyl-1-cyclooctyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name(4S)-4-tert-butyl-1-cyclooctyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID96557443
Molecular FormulaC18H29N3O2S
Molecular Weight351.52 g/mol
Exact Mass351.20
IUPAC Name(4S)-4-tert-butyl-1-cyclooctyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCC(C)(C)[C@@H]1SCC(=O)Nc2c1c(=O)[nH]n2C1CCCCCCC1
InChIInChI=1S/C18H29N3O2S/c1-18(2,3)15-14-16(19-13(22)11-24-15)21(20-17(14)23)12-9-7-5-4-6-8-10-12/h12,15H,4-11H2,1-3H3,(H,19,22)(H,20,23)/t15-/m1/s1
InChIKeyITIGQOPKJOKMQR-OAHLLOKOSA-N
XLogP4.23
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-tert-butyl-1-cyclooctyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of (4S)-4-tert-butyl-1-cyclooctyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 96557443) is (4S)-4-tert-butyl-1-cyclooctyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.
What is the SMILES notation for (4S)-4-tert-butyl-1-cyclooctyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for (4S)-4-tert-butyl-1-cyclooctyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is CC(C)(C)[C@@H]1SCC(=O)Nc2c1c(=O)[nH]n2C1CCCCCCC1.
What is the InChIKey of (4S)-4-tert-butyl-1-cyclooctyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is ITIGQOPKJOKMQR-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H29N3O2S/c1-18(2,3)15-14-16(19-13(22)11-24-15)21(20-17(14)23)12-9-7-5-4-6-8-10-12/h12,15H,4-11H2,1-3H3,(H,19,22)(H,20,23)/t15-/m1/s1.
What are the key properties of (4S)-4-tert-butyl-1-cyclooctyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
(4S)-4-tert-butyl-1-cyclooctyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 351.52 g/mol, XLogP of 4.23, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-tert-butyl-1-cyclooctyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 96557443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).