1-adamantyl-[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]azanium

C21H30N3O4S+ — CID 7666378

IUPAC1-adamantyl-[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]azanium
SMILESCCOC(=O)c1c(NC(=O)C[NH2+]C23CC4CC(CC(C4)C2)C3)sc(C(N)=O)c1C
InChIInChI=1S/C21H29N3O4S/c1-3-28-20(27)16-11(2)17(18(22)26)29-19(16)24-15(25)10-23-21-7-12-4-13(8-21)6-14(5-12)9-21/h12-14,23H,3-10H2,1-2H3,(H2,22,26)(H,24,25)/p+1
InChIKeyJJZYTTAHWUWVKT-UHFFFAOYSA-O
MW420.56 g/mol
LogP1.80
Rot. Bonds7

About 1-adamantyl-[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]azanium

1-adamantyl-[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]azanium (PubChem CID 7666378) has the molecular formula C21H30N3O4S+ and a molecular weight of 420.56 g/mol. Its IUPAC name is 1-adamantyl-[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]azanium.

Molecular Properties

Compound Name1-adamantyl-[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]azanium
PubChem CID7666378
Molecular FormulaC21H30N3O4S+
Molecular Weight420.56 g/mol
Exact Mass420.20
IUPAC Name1-adamantyl-[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]azanium
SMILESCCOC(=O)c1c(NC(=O)C[NH2+]C23CC4CC(CC(C4)C2)C3)sc(C(N)=O)c1C
InChIInChI=1S/C21H29N3O4S/c1-3-28-20(27)16-11(2)17(18(22)26)29-19(16)24-15(25)10-23-21-7-12-4-13(8-21)6-14(5-12)9-21/h12-14,23H,3-10H2,1-2H3,(H2,22,26)(H,24,25)/p+1
InChIKeyJJZYTTAHWUWVKT-UHFFFAOYSA-O
XLogP1.80
TPSA115.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-adamantyl-[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]azanium with MolForge

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Related Compounds

ethyl 5-carbamoyl-2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17376108
ethyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 2931549
ethyl 5-carbamoyl-2-(dodecanoylamino)-4-methylthiophene-3-carboxylate
CID 4060047
ethyl 5-carbamoyl-4-methyl-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 17379662
ethyl 5-carbamoyl-4-methyl-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate
CID 2932484
ethyl 5-carbamoyl-4-methyl-2-[[(2R)-oxolane-2-carbonyl]amino]thiophene-3-carboxylate
CID 897989
diethyl 5-[[2-[4-(2-adamantyl)piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 17276194
ethyl 5-carbamoyl-4-methyl-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate
CID 3552288
[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-cyclooctylazanium
CID 9265081
diethyl 5-[[2-[cyclopentyl(methyl)amino]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 16576373
[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-[(3-chlorophenyl)methyl]azanium
CID 8000451
ethyl 2-[[2-[2-(1-adamantyl)acetyl]oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3878651

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]azanium?
The IUPAC name of 1-adamantyl-[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]azanium (CID 7666378) is 1-adamantyl-[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]azanium.
What is the SMILES notation for 1-adamantyl-[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]azanium?
The canonical SMILES for 1-adamantyl-[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]azanium is CCOC(=O)c1c(NC(=O)C[NH2+]C23CC4CC(CC(C4)C2)C3)sc(C(N)=O)c1C.
What is the InChIKey of 1-adamantyl-[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]azanium?
The InChIKey is JJZYTTAHWUWVKT-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H29N3O4S/c1-3-28-20(27)16-11(2)17(18(22)26)29-19(16)24-15(25)10-23-21-7-12-4-13(8-21)6-14(5-12)9-21/h12-14,23H,3-10H2,1-2H3,(H2,22,26)(H,24,25)/p+1.
What are the key properties of 1-adamantyl-[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]azanium?
1-adamantyl-[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]azanium has a molecular weight of 420.56 g/mol, XLogP of 1.80, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]azanium is sourced from PubChem (CID 7666378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).