N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-(4-methylphenyl)adamantane-1-carboxamide

C27H31NO3S — CID 55493765

IUPACN-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-(4-methylphenyl)adamantane-1-carboxamide
SMILESCc1ccc(C23CC4CC(CC(C(=O)NC5CCS(=O)(=O)c6ccccc65)(C4)C2)C3)cc1
InChIInChI=1S/C27H31NO3S/c1-18-6-8-21(9-7-18)26-13-19-12-20(14-26)16-27(15-19,17-26)25(29)28-23-10-11-32(30,31)24-5-3-2-4-22(23)24/h2-9,19-20,23H,10-17H2,1H3,(H,28,29)
InChIKeyXKZGLTHROQOYBD-UHFFFAOYSA-N
MW449.62 g/mol
LogP4.87
Rot. Bonds3

About N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-(4-methylphenyl)adamantane-1-carboxamide

N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-(4-methylphenyl)adamantane-1-carboxamide (PubChem CID 55493765) has the molecular formula C27H31NO3S and a molecular weight of 449.62 g/mol. Its IUPAC name is N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-(4-methylphenyl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-(4-methylphenyl)adamantane-1-carboxamide
PubChem CID55493765
Molecular FormulaC27H31NO3S
Molecular Weight449.62 g/mol
Exact Mass449.20
IUPAC NameN-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-(4-methylphenyl)adamantane-1-carboxamide
SMILESCc1ccc(C23CC4CC(CC(C(=O)NC5CCS(=O)(=O)c6ccccc65)(C4)C2)C3)cc1
InChIInChI=1S/C27H31NO3S/c1-18-6-8-21(9-7-18)26-13-19-12-20(14-26)16-27(15-19,17-26)25(29)28-23-10-11-32(30,31)24-5-3-2-4-22(23)24/h2-9,19-20,23H,10-17H2,1H3,(H,28,29)
InChIKeyXKZGLTHROQOYBD-UHFFFAOYSA-N
XLogP4.87
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-(4-methylphenyl)adamantane-1-carboxamide?
The IUPAC name of N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-(4-methylphenyl)adamantane-1-carboxamide (CID 55493765) is N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-(4-methylphenyl)adamantane-1-carboxamide.
What is the SMILES notation for N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-(4-methylphenyl)adamantane-1-carboxamide?
The canonical SMILES for N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-(4-methylphenyl)adamantane-1-carboxamide is Cc1ccc(C23CC4CC(CC(C(=O)NC5CCS(=O)(=O)c6ccccc65)(C4)C2)C3)cc1.
What is the InChIKey of N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-(4-methylphenyl)adamantane-1-carboxamide?
The InChIKey is XKZGLTHROQOYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO3S/c1-18-6-8-21(9-7-18)26-13-19-12-20(14-26)16-27(15-19,17-26)25(29)28-23-10-11-32(30,31)24-5-3-2-4-22(23)24/h2-9,19-20,23H,10-17H2,1H3,(H,28,29).
What are the key properties of N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-(4-methylphenyl)adamantane-1-carboxamide?
N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-(4-methylphenyl)adamantane-1-carboxamide has a molecular weight of 449.62 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-(4-methylphenyl)adamantane-1-carboxamide is sourced from PubChem (CID 55493765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).