N-(2-adamantyl)-2-[6-(3-chloro-2-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide

C22H30ClN3O3S — CID 151579996

IUPACN-(2-adamantyl)-2-[6-(3-chloro-2-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
SMILESCc1c(Cl)cccc1N1CCCN(CC(=O)NC2C3CC4CC(C3)CC2C4)S1(=O)=O
InChIInChI=1S/C22H30ClN3O3S/c1-14-19(23)4-2-5-20(14)26-7-3-6-25(30(26,28)29)13-21(27)24-22-17-9-15-8-16(11-17)12-18(22)10-15/h2,4-5,15-18,22H,3,6-13H2,1H3,(H,24,27)
InChIKeyQGGSIRFAWXAWBG-UHFFFAOYSA-N
MW452.02 g/mol
LogP3.35
Rot. Bonds4

About N-(2-adamantyl)-2-[6-(3-chloro-2-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide

N-(2-adamantyl)-2-[6-(3-chloro-2-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide (PubChem CID 151579996) has the molecular formula C22H30ClN3O3S and a molecular weight of 452.02 g/mol. Its IUPAC name is N-(2-adamantyl)-2-[6-(3-chloro-2-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide.

Molecular Properties

Compound NameN-(2-adamantyl)-2-[6-(3-chloro-2-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
PubChem CID151579996
Molecular FormulaC22H30ClN3O3S
Molecular Weight452.02 g/mol
Exact Mass451.17
IUPAC NameN-(2-adamantyl)-2-[6-(3-chloro-2-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
SMILESCc1c(Cl)cccc1N1CCCN(CC(=O)NC2C3CC4CC(C3)CC2C4)S1(=O)=O
InChIInChI=1S/C22H30ClN3O3S/c1-14-19(23)4-2-5-20(14)26-7-3-6-25(30(26,28)29)13-21(27)24-22-17-9-15-8-16(11-17)12-18(22)10-15/h2,4-5,15-18,22H,3,6-13H2,1H3,(H,24,27)
InChIKeyQGGSIRFAWXAWBG-UHFFFAOYSA-N
XLogP3.35
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.02
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-adamantyl)-2-[5-(4-fluorophenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide
CID 70673887
methyl 4-[[2-[6-(4-chlorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxylate
CID 70675265
4-[[2-[6-(3-methoxyphenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide
CID 70673636
4-[[2-[6-(2-bromophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]tricyclo[3.3.1.03,7]nonane-1-carboxamide
CID 163792491
N-(1-adamantyl)-2-(1,1-dioxo-6-phenyl-1,2,6-thiadiazinan-2-yl)acetamide
CID 70688131
4-[[2-[5-(3-fluorophenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetyl]amino]adamantane-1-carboxamide
CID 70673888
N-(3-chloro-2-methylphenyl)-2-[5-[(2-chlorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide
CID 46343845
N-(2-adamantyl)-2-[3-(methylamino)-2-oxo-1-pyridinyl]acetamide
CID 166455951
N-(3-chloro-2-methylphenyl)-3-(1,1-dioxothiazinan-2-yl)propanamide
CID 110687915
2-(6-benzyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(3-chloro-4-methylphenyl)acetamide
CID 53199056
N-(2-chlorophenyl)-2-[6-[(2-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 46343734
3-(2-adamantylcarbamoylamino)-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 139490554

Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-2-[6-(3-chloro-2-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide?
The IUPAC name of N-(2-adamantyl)-2-[6-(3-chloro-2-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide (CID 151579996) is N-(2-adamantyl)-2-[6-(3-chloro-2-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide.
What is the SMILES notation for N-(2-adamantyl)-2-[6-(3-chloro-2-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide?
The canonical SMILES for N-(2-adamantyl)-2-[6-(3-chloro-2-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide is Cc1c(Cl)cccc1N1CCCN(CC(=O)NC2C3CC4CC(C3)CC2C4)S1(=O)=O.
What is the InChIKey of N-(2-adamantyl)-2-[6-(3-chloro-2-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide?
The InChIKey is QGGSIRFAWXAWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O3S/c1-14-19(23)4-2-5-20(14)26-7-3-6-25(30(26,28)29)13-21(27)24-22-17-9-15-8-16(11-17)12-18(22)10-15/h2,4-5,15-18,22H,3,6-13H2,1H3,(H,24,27).
What are the key properties of N-(2-adamantyl)-2-[6-(3-chloro-2-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide?
N-(2-adamantyl)-2-[6-(3-chloro-2-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide has a molecular weight of 452.02 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-2-[6-(3-chloro-2-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide is sourced from PubChem (CID 151579996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).