4-[4-(dimethylamino)phenyl]-1-pentan-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

C19H26N4O2S — CID 3628811

IUPAC4-[4-(dimethylamino)phenyl]-1-pentan-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCCC(CC)n1[nH]c(=O)c2c1NC(=O)CSC2c1ccc(N(C)C)cc1
InChIInChI=1S/C19H26N4O2S/c1-5-13(6-2)23-18-16(19(25)21-23)17(26-11-15(24)20-18)12-7-9-14(10-8-12)22(3)4/h7-10,13,17H,5-6,11H2,1-4H3,(H,20,24)(H,21,25)
InChIKeyIVVAXHIRBRCPDG-UHFFFAOYSA-N
MW374.51 g/mol
LogP3.38
Rot. Bonds5

About 4-[4-(dimethylamino)phenyl]-1-pentan-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

4-[4-(dimethylamino)phenyl]-1-pentan-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 3628811) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is 4-[4-(dimethylamino)phenyl]-1-pentan-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name4-[4-(dimethylamino)phenyl]-1-pentan-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID3628811
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC Name4-[4-(dimethylamino)phenyl]-1-pentan-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCCC(CC)n1[nH]c(=O)c2c1NC(=O)CSC2c1ccc(N(C)C)cc1
InChIInChI=1S/C19H26N4O2S/c1-5-13(6-2)23-18-16(19(25)21-23)17(26-11-15(24)20-18)12-7-9-14(10-8-12)22(3)4/h7-10,13,17H,5-6,11H2,1-4H3,(H,20,24)(H,21,25)
InChIKeyIVVAXHIRBRCPDG-UHFFFAOYSA-N
XLogP3.38
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)phenyl]-1-pentan-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of 4-[4-(dimethylamino)phenyl]-1-pentan-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 3628811) is 4-[4-(dimethylamino)phenyl]-1-pentan-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.
What is the SMILES notation for 4-[4-(dimethylamino)phenyl]-1-pentan-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for 4-[4-(dimethylamino)phenyl]-1-pentan-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is CCC(CC)n1[nH]c(=O)c2c1NC(=O)CSC2c1ccc(N(C)C)cc1.
What is the InChIKey of 4-[4-(dimethylamino)phenyl]-1-pentan-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is IVVAXHIRBRCPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S/c1-5-13(6-2)23-18-16(19(25)21-23)17(26-11-15(24)20-18)12-7-9-14(10-8-12)22(3)4/h7-10,13,17H,5-6,11H2,1-4H3,(H,20,24)(H,21,25).
What are the key properties of 4-[4-(dimethylamino)phenyl]-1-pentan-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
4-[4-(dimethylamino)phenyl]-1-pentan-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 374.51 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)phenyl]-1-pentan-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 3628811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).