N-(2-adamantyl)-2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)acetamide;tert-butyl 6-[2-(2-adamantylamino)-2-oxoethyl]-1,1-dioxo-1,2,6-thiadiazinane-2-carboxylate;methane;hydrochloride

C36H63ClN6O8S2 — CID 159876814

IUPACN-(2-adamantyl)-2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)acetamide;tert-butyl 6-[2-(2-adamantylamino)-2-oxoethyl]-1,1-dioxo-1,2,6-thiadiazinane-2-carboxylate;methane;hydrochloride
SMILESC.CC(C)(C)OC(=O)N1CCCN(CC(=O)NC2C3CC4CC(C3)CC2C4)S1(=O)=O.Cl.O=C(CN1CCCNS1(=O)=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H33N3O5S.C15H25N3O3S.CH4.ClH/c1-20(2,3)28-19(25)23-6-4-5-22(29(23,26)27)12-17(24)21-18-15-8-13-7-14(10-15)11-16(18)9-13;19-14(9-18-3-1-2-16-22(18,20)21)17-15-12-5-10-4-11(7-12)8-13(15)6-10;;/h13-16,18H,4-12H2,1-3H3,(H,21,24);10-13,15-16H,1-9H2,(H,17,19);1H4;1H
InChIKeyYGSKAIIKQDIVIC-UHFFFAOYSA-N
MW807.52 g/mol
LogP3.64
Rot. Bonds6

About N-(2-adamantyl)-2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)acetamide;tert-butyl 6-[2-(2-adamantylamino)-2-oxoethyl]-1,1-dioxo-1,2,6-thiadiazinane-2-carboxylate;methane;hydrochloride

N-(2-adamantyl)-2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)acetamide;tert-butyl 6-[2-(2-adamantylamino)-2-oxoethyl]-1,1-dioxo-1,2,6-thiadiazinane-2-carboxylate;methane;hydrochloride (PubChem CID 159876814) has the molecular formula C36H63ClN6O8S2 and a molecular weight of 807.52 g/mol. Its IUPAC name is N-(2-adamantyl)-2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)acetamide;tert-butyl 6-[2-(2-adamantylamino)-2-oxoethyl]-1,1-dioxo-1,2,6-thiadiazinane-2-carboxylate;methane;hydrochloride.

Molecular Properties

Compound NameN-(2-adamantyl)-2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)acetamide;tert-butyl 6-[2-(2-adamantylamino)-2-oxoethyl]-1,1-dioxo-1,2,6-thiadiazinane-2-carboxylate;methane;hydrochloride
PubChem CID159876814
Molecular FormulaC36H63ClN6O8S2
Molecular Weight807.52 g/mol
Exact Mass806.38
IUPAC NameN-(2-adamantyl)-2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)acetamide;tert-butyl 6-[2-(2-adamantylamino)-2-oxoethyl]-1,1-dioxo-1,2,6-thiadiazinane-2-carboxylate;methane;hydrochloride
SMILESC.CC(C)(C)OC(=O)N1CCCN(CC(=O)NC2C3CC4CC(C3)CC2C4)S1(=O)=O.Cl.O=C(CN1CCCNS1(=O)=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H33N3O5S.C15H25N3O3S.CH4.ClH/c1-20(2,3)28-19(25)23-6-4-5-22(29(23,26)27)12-17(24)21-18-15-8-13-7-14(10-15)11-16(18)9-13;19-14(9-18-3-1-2-16-22(18,20)21)17-15-12-5-10-4-11(7-12)8-13(15)6-10;;/h13-16,18H,4-12H2,1-3H3,(H,21,24);10-13,15-16H,1-9H2,(H,17,19);1H4;1H
InChIKeyYGSKAIIKQDIVIC-UHFFFAOYSA-N
XLogP3.64
TPSA174.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500807.52
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-(2-adamantyl)-2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)acetamide;tert-butyl 6-[2-(2-adamantylamino)-2-oxoethyl]-1,1-dioxo-1,2,6-thiadiazinane-2-carboxylate;methane;hydrochloride with MolForge

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Related Compounds

N-(2-adamantyl)-2-[6-(3-chloro-2-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 151579996
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
N-(2-adamantyl)-2-methoxyacetamide
CID 24659070
2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-[(3R,4S)-4-fluoro-1-(thiolane-3-carbonyl)pyrrolidin-3-yl]acetamide
CID 167750675
tert-butyl N-[(3S)-1-(2-adamantylcarbamoyl)piperidin-3-yl]carbamate
CID 66883397
N,N'-bis(2-adamantyl)-2,2-dimethylpropanediamide
CID 8990556
N-[1-[2-(2-adamantylamino)-2-oxoethyl]piperidin-4-yl]cyclopropanecarboxamide
CID 136576852
tert-butyl N-[[1-(2-adamantylcarbamoyl)pyrrolidin-3-yl]methyl]carbamate
CID 77483874
N-(2-adamantyl)-3-methylbutanamide
CID 959856
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
tert-butyl 5-methyl-1,5-diazocane-1-carboxylate
CID 170409764

Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)acetamide;tert-butyl 6-[2-(2-adamantylamino)-2-oxoethyl]-1,1-dioxo-1,2,6-thiadiazinane-2-carboxylate;methane;hydrochloride?
The IUPAC name of N-(2-adamantyl)-2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)acetamide;tert-butyl 6-[2-(2-adamantylamino)-2-oxoethyl]-1,1-dioxo-1,2,6-thiadiazinane-2-carboxylate;methane;hydrochloride (CID 159876814) is N-(2-adamantyl)-2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)acetamide;tert-butyl 6-[2-(2-adamantylamino)-2-oxoethyl]-1,1-dioxo-1,2,6-thiadiazinane-2-carboxylate;methane;hydrochloride.
What is the SMILES notation for N-(2-adamantyl)-2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)acetamide;tert-butyl 6-[2-(2-adamantylamino)-2-oxoethyl]-1,1-dioxo-1,2,6-thiadiazinane-2-carboxylate;methane;hydrochloride?
The canonical SMILES for N-(2-adamantyl)-2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)acetamide;tert-butyl 6-[2-(2-adamantylamino)-2-oxoethyl]-1,1-dioxo-1,2,6-thiadiazinane-2-carboxylate;methane;hydrochloride is C.CC(C)(C)OC(=O)N1CCCN(CC(=O)NC2C3CC4CC(C3)CC2C4)S1(=O)=O.Cl.O=C(CN1CCCNS1(=O)=O)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-(2-adamantyl)-2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)acetamide;tert-butyl 6-[2-(2-adamantylamino)-2-oxoethyl]-1,1-dioxo-1,2,6-thiadiazinane-2-carboxylate;methane;hydrochloride?
The InChIKey is YGSKAIIKQDIVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O5S.C15H25N3O3S.CH4.ClH/c1-20(2,3)28-19(25)23-6-4-5-22(29(23,26)27)12-17(24)21-18-15-8-13-7-14(10-15)11-16(18)9-13;19-14(9-18-3-1-2-16-22(18,20)21)17-15-12-5-10-4-11(7-12)8-13(15)6-10;;/h13-16,18H,4-12H2,1-3H3,(H,21,24);10-13,15-16H,1-9H2,(H,17,19);1H4;1H.
What are the key properties of N-(2-adamantyl)-2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)acetamide;tert-butyl 6-[2-(2-adamantylamino)-2-oxoethyl]-1,1-dioxo-1,2,6-thiadiazinane-2-carboxylate;methane;hydrochloride?
N-(2-adamantyl)-2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)acetamide;tert-butyl 6-[2-(2-adamantylamino)-2-oxoethyl]-1,1-dioxo-1,2,6-thiadiazinane-2-carboxylate;methane;hydrochloride has a molecular weight of 807.52 g/mol, XLogP of 3.64, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)acetamide;tert-butyl 6-[2-(2-adamantylamino)-2-oxoethyl]-1,1-dioxo-1,2,6-thiadiazinane-2-carboxylate;methane;hydrochloride is sourced from PubChem (CID 159876814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).