N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)-1,1-dioxo-1,4-thiazepane-4-carboxamide

C15H20N2O4S — CID 127713950

IUPACN-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)-1,1-dioxo-1,4-thiazepane-4-carboxamide
SMILESO=C(NC1CCc2c(O)cccc21)N1CCCS(=O)(=O)CC1
InChIInChI=1S/C15H20N2O4S/c18-14-4-1-3-11-12(14)5-6-13(11)16-15(19)17-7-2-9-22(20,21)10-8-17/h1,3-4,13,18H,2,5-10H2,(H,16,19)
InChIKeyOJGIECLBOYSMTD-UHFFFAOYSA-N
MW324.40 g/mol
LogP1.21
Rot. Bonds1

About N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)-1,1-dioxo-1,4-thiazepane-4-carboxamide

N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)-1,1-dioxo-1,4-thiazepane-4-carboxamide (PubChem CID 127713950) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)-1,1-dioxo-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)-1,1-dioxo-1,4-thiazepane-4-carboxamide
PubChem CID127713950
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC NameN-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)-1,1-dioxo-1,4-thiazepane-4-carboxamide
SMILESO=C(NC1CCc2c(O)cccc21)N1CCCS(=O)(=O)CC1
InChIInChI=1S/C15H20N2O4S/c18-14-4-1-3-11-12(14)5-6-13(11)16-15(19)17-7-2-9-22(20,21)10-8-17/h1,3-4,13,18H,2,5-10H2,(H,16,19)
InChIKeyOJGIECLBOYSMTD-UHFFFAOYSA-N
XLogP1.21
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)-1,1-dioxo-1,4-thiazepane-4-carboxamide?
The IUPAC name of N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)-1,1-dioxo-1,4-thiazepane-4-carboxamide (CID 127713950) is N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)-1,1-dioxo-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)-1,1-dioxo-1,4-thiazepane-4-carboxamide?
The canonical SMILES for N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)-1,1-dioxo-1,4-thiazepane-4-carboxamide is O=C(NC1CCc2c(O)cccc21)N1CCCS(=O)(=O)CC1.
What is the InChIKey of N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)-1,1-dioxo-1,4-thiazepane-4-carboxamide?
The InChIKey is OJGIECLBOYSMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c18-14-4-1-3-11-12(14)5-6-13(11)16-15(19)17-7-2-9-22(20,21)10-8-17/h1,3-4,13,18H,2,5-10H2,(H,16,19).
What are the key properties of N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)-1,1-dioxo-1,4-thiazepane-4-carboxamide?
N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)-1,1-dioxo-1,4-thiazepane-4-carboxamide has a molecular weight of 324.40 g/mol, XLogP of 1.21, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)-1,1-dioxo-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 127713950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).