N-[1-(1-adamantyl)ethyl]-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide

C24H31N3O3S2 — CID 46369246

IUPACN-[1-(1-adamantyl)ethyl]-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide
SMILESCC(NC(=O)c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H31N3O3S2/c1-14(24-9-15-6-16(10-24)8-17(7-15)11-24)25-22(28)18-2-4-19(5-3-18)26-23-27-20-12-32(29,30)13-21(20)31-23/h2-5,14-17,20-21H,6-13H2,1H3,(H,25,28)(H,26,27)
InChIKeyKDBQTITYWOTDDU-UHFFFAOYSA-N
MW473.66 g/mol
LogP3.70
Rot. Bonds4

About N-[1-(1-adamantyl)ethyl]-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide

N-[1-(1-adamantyl)ethyl]-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide (PubChem CID 46369246) has the molecular formula C24H31N3O3S2 and a molecular weight of 473.66 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide
PubChem CID46369246
Molecular FormulaC24H31N3O3S2
Molecular Weight473.66 g/mol
Exact Mass473.18
IUPAC NameN-[1-(1-adamantyl)ethyl]-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide
SMILESCC(NC(=O)c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H31N3O3S2/c1-14(24-9-15-6-16(10-24)8-17(7-15)11-24)25-22(28)18-2-4-19(5-3-18)26-23-27-20-12-32(29,30)13-21(20)31-23/h2-5,14-17,20-21H,6-13H2,1H3,(H,25,28)(H,26,27)
InChIKeyKDBQTITYWOTDDU-UHFFFAOYSA-N
XLogP3.70
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.66
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-phenylbenzamide
CID 6621295
4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-pentylbenzamide
CID 4176379
4-[[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[2-(4-ethoxyphenyl)ethyl]benzamide
CID 2137158
N-(3-chloro-4-methoxyphenyl)-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide
CID 46369243
N-[1-(1-adamantyl)ethyl]-4-iodobenzamide
CID 5104352
N-[(1R)-1-(1-adamantyl)ethyl]-4-propan-2-yloxybenzamide
CID 7929555
N-[(1S)-1-(1-adamantyl)ethyl]-4-(methylsulfonylmethyl)benzamide
CID 7689154
N-[2-(3,4-diethoxyphenyl)ethyl]-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide
CID 4185070
N-[1-(1-adamantyl)ethyl]-4-(difluoromethoxy)benzamide
CID 5162241
4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide
CID 92693679
N-[(1R)-1-(1-adamantyl)ethyl]-4-(methylsulfanylmethyl)benzamide
CID 7929515
N-[(1R)-1-(1-adamantyl)ethyl]-4-cyanobenzamide
CID 7689203

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide (CID 46369246) is N-[1-(1-adamantyl)ethyl]-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide is CC(NC(=O)c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide?
The InChIKey is KDBQTITYWOTDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S2/c1-14(24-9-15-6-16(10-24)8-17(7-15)11-24)25-22(28)18-2-4-19(5-3-18)26-23-27-20-12-32(29,30)13-21(20)31-23/h2-5,14-17,20-21H,6-13H2,1H3,(H,25,28)(H,26,27).
What are the key properties of N-[1-(1-adamantyl)ethyl]-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide?
N-[1-(1-adamantyl)ethyl]-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide has a molecular weight of 473.66 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide is sourced from PubChem (CID 46369246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).