4-[[2-[6-(3-methoxyphenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide

C23H32N4O5S — CID 70673636

IUPAC4-[[2-[6-(3-methoxyphenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide
SMILESCOc1cccc(N2CCCN(CC(=O)NC3C4CC5CC3CC(C(N)=O)(C5)C4)S2(=O)=O)c1
InChIInChI=1S/C23H32N4O5S/c1-32-19-5-2-4-18(10-19)27-7-3-6-26(33(27,30)31)14-20(28)25-21-16-8-15-9-17(21)13-23(11-15,12-16)22(24)29/h2,4-5,10,15-17,21H,3,6-9,11-14H2,1H3,(H2,24,29)(H,25,28)
InChIKeyNHJDBWKEXFUIFF-UHFFFAOYSA-N
MW476.60 g/mol
LogP1.25
Rot. Bonds6

About 4-[[2-[6-(3-methoxyphenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide

4-[[2-[6-(3-methoxyphenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide (PubChem CID 70673636) has the molecular formula C23H32N4O5S and a molecular weight of 476.60 g/mol. Its IUPAC name is 4-[[2-[6-(3-methoxyphenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-[6-(3-methoxyphenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide
PubChem CID70673636
Molecular FormulaC23H32N4O5S
Molecular Weight476.60 g/mol
Exact Mass476.21
IUPAC Name4-[[2-[6-(3-methoxyphenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide
SMILESCOc1cccc(N2CCCN(CC(=O)NC3C4CC5CC3CC(C(N)=O)(C5)C4)S2(=O)=O)c1
InChIInChI=1S/C23H32N4O5S/c1-32-19-5-2-4-18(10-19)27-7-3-6-26(33(27,30)31)14-20(28)25-21-16-8-15-9-17(21)13-23(11-15,12-16)22(24)29/h2,4-5,10,15-17,21H,3,6-9,11-14H2,1H3,(H2,24,29)(H,25,28)
InChIKeyNHJDBWKEXFUIFF-UHFFFAOYSA-N
XLogP1.25
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-[5-(3-fluorophenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetyl]amino]adamantane-1-carboxamide
CID 70673888
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-(2-adamantyl)-2-[6-(3-chloro-2-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 151579996
2-[6-(3-methoxyphenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-methylethanamine
CID 84816180
N-(1-adamantyl)-2-(1,1-dioxo-6-phenyl-1,2,6-thiadiazinan-2-yl)acetamide
CID 70688131
4-aminoadamantane-1-carboxamide;2-[4,4-dimethyl-1,1-dioxo-6-(2,4,6-trichlorophenyl)-1,2,6-thiadiazinan-2-yl]acetic acid;4-[[2-[4,4-dimethyl-1,1-dioxo-6-(2,4,6-trichlorophenyl)-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide;hydrochloride
CID 157092103
N-(2-adamantyl)-2-[5-(4-fluorophenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide
CID 70673887
4-[[2-(3-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
CID 174792015
4-[[2-(3-bromo-4-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide
CID 66887647
N-(5-carbamoyl-2-adamantyl)-3-[(2-methylphenyl)methyl]-1,3-thiazolidine-2-carboxamide
CID 149296787
4-[[3-methyl-3-[(2-methylphenyl)sulfonylamino]butanoyl]amino]adamantane-1-carboxamide
CID 54756171
4-[[2-(4-aminophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide
CID 11581516

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[6-(3-methoxyphenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide?
The IUPAC name of 4-[[2-[6-(3-methoxyphenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide (CID 70673636) is 4-[[2-[6-(3-methoxyphenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide.
What is the SMILES notation for 4-[[2-[6-(3-methoxyphenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide?
The canonical SMILES for 4-[[2-[6-(3-methoxyphenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide is COc1cccc(N2CCCN(CC(=O)NC3C4CC5CC3CC(C(N)=O)(C5)C4)S2(=O)=O)c1.
What is the InChIKey of 4-[[2-[6-(3-methoxyphenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide?
The InChIKey is NHJDBWKEXFUIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O5S/c1-32-19-5-2-4-18(10-19)27-7-3-6-26(33(27,30)31)14-20(28)25-21-16-8-15-9-17(21)13-23(11-15,12-16)22(24)29/h2,4-5,10,15-17,21H,3,6-9,11-14H2,1H3,(H2,24,29)(H,25,28).
What are the key properties of 4-[[2-[6-(3-methoxyphenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide?
4-[[2-[6-(3-methoxyphenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide has a molecular weight of 476.60 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[6-(3-methoxyphenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide is sourced from PubChem (CID 70673636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).