methyl 2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate

C19H29N3O4S — CID 22200488

IUPACmethyl 2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN(C)C2CCCCC2)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C19H29N3O4S/c1-12-15(19(25)26-5)17(27-16(12)18(24)21(2)3)20-14(23)11-22(4)13-9-7-6-8-10-13/h13H,6-11H2,1-5H3,(H,20,23)
InChIKeyFDKQNVAOLFWUOC-UHFFFAOYSA-N
MW395.53 g/mol
LogP2.75
Rot. Bonds6

About methyl 2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate

methyl 2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate (PubChem CID 22200488) has the molecular formula C19H29N3O4S and a molecular weight of 395.53 g/mol. Its IUPAC name is methyl 2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
PubChem CID22200488
Molecular FormulaC19H29N3O4S
Molecular Weight395.53 g/mol
Exact Mass395.19
IUPAC Namemethyl 2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN(C)C2CCCCC2)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C19H29N3O4S/c1-12-15(19(25)26-5)17(27-16(12)18(24)21(2)3)20-14(23)11-22(4)13-9-7-6-8-10-13/h13H,6-11H2,1-5H3,(H,20,23)
InChIKeyFDKQNVAOLFWUOC-UHFFFAOYSA-N
XLogP2.75
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate with MolForge

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Related Compounds

methyl 5-carbamoyl-2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 22200487
diethyl 5-[[2-[cyclopentyl(methyl)amino]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 16576373
ethyl 5-carbamoyl-2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17376108
ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 8895671
methyl 2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 5140197
ethyl 5-(dimethylcarbamoyl)-2-[[4-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
CID 5143266
methyl 2-[(2,2-dichloroacetyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 4205086
methyl 2-(1-adamantylcarbamothioylamino)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19651567
methyl 2-benzamido-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 4054281
ethyl 2-[[2-(azocan-1-yl)acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 5110466
ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 8895672
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[(3S)-3-methylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate
CID 27521018

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate (CID 22200488) is methyl 2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)CN(C)C2CCCCC2)sc(C(=O)N(C)C)c1C.
What is the InChIKey of methyl 2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The InChIKey is FDKQNVAOLFWUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4S/c1-12-15(19(25)26-5)17(27-16(12)18(24)21(2)3)20-14(23)11-22(4)13-9-7-6-8-10-13/h13H,6-11H2,1-5H3,(H,20,23).
What are the key properties of methyl 2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
methyl 2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate has a molecular weight of 395.53 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 22200488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).