N-(1-adamantyl)-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide

C21H30N2O3S — CID 7667991

IUPACN-(1-adamantyl)-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide
SMILESCC(C)(C)C(=O)/C=C1\SCC(=O)N1CC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H30N2O3S/c1-20(2,3)16(24)7-19-23(18(26)12-27-19)11-17(25)22-21-8-13-4-14(9-21)6-15(5-13)10-21/h7,13-15H,4-6,8-12H2,1-3H3,(H,22,25)/b19-7-
InChIKeyNBCWSULGBBOSPM-GXHLCREISA-N
MW390.55 g/mol
LogP3.10
Rot. Bonds4

About N-(1-adamantyl)-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide

N-(1-adamantyl)-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 7667991) has the molecular formula C21H30N2O3S and a molecular weight of 390.55 g/mol. Its IUPAC name is N-(1-adamantyl)-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID7667991
Molecular FormulaC21H30N2O3S
Molecular Weight390.55 g/mol
Exact Mass390.20
IUPAC NameN-(1-adamantyl)-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide
SMILESCC(C)(C)C(=O)/C=C1\SCC(=O)N1CC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H30N2O3S/c1-20(2,3)16(24)7-19-23(18(26)12-27-19)11-17(25)22-21-8-13-4-14(9-21)6-15(5-13)10-21/h7,13-15H,4-6,8-12H2,1-3H3,(H,22,25)/b19-7-
InChIKeyNBCWSULGBBOSPM-GXHLCREISA-N
XLogP3.10
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide
CID 7668045
2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7668256
2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 7668117
N-(1-adamantyl)-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 8014763
N-(1,3-benzodioxol-5-yl)-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide
CID 7668038
2-(3,3-dimethyl-2-oxobutylidene)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-4-one
CID 4144090
N-(1-adamantyl)-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetamide
CID 42923571
(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(3-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 26029099
4-(1-adamantylamino)-2,2-dimethyl-4-oxobutanoic acid
CID 65297911
(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-(4-methylphenyl)sulfanylethyl]-1,3-thiazolidin-4-one
CID 7668349
N-(1-adamantyl)-2-(2,6-dimethyl-4-oxo-1-pyridinyl)acetamide
CID 108795070
(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-1,3-thiazolidin-4-one
CID 26029098

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(1-adamantyl)-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide (CID 7667991) is N-(1-adamantyl)-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(1-adamantyl)-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(1-adamantyl)-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide is CC(C)(C)C(=O)/C=C1\SCC(=O)N1CC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is NBCWSULGBBOSPM-GXHLCREISA-N. The full InChI is InChI=1S/C21H30N2O3S/c1-20(2,3)16(24)7-19-23(18(26)12-27-19)11-17(25)22-21-8-13-4-14(9-21)6-15(5-13)10-21/h7,13-15H,4-6,8-12H2,1-3H3,(H,22,25)/b19-7-.
What are the key properties of N-(1-adamantyl)-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide?
N-(1-adamantyl)-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 390.55 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 7667991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).