ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(3S)-3-methylpiperidin-1-yl]acetyl]amino]thiophene-3-carboxylate

C18H27N3O4S — CID 2682198

IUPACethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(3S)-3-methylpiperidin-1-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2CCC[C@H](C)C2)sc(C(=O)NC)c1C
InChIInChI=1S/C18H27N3O4S/c1-5-25-18(24)14-12(3)15(16(23)19-4)26-17(14)20-13(22)10-21-8-6-7-11(2)9-21/h11H,5-10H2,1-4H3,(H,19,23)(H,20,22)/t11-/m0/s1
InChIKeyKZIDXBQJZSFYLI-NSHDSACASA-N
MW381.50 g/mol
LogP2.26
Rot. Bonds6

About ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(3S)-3-methylpiperidin-1-yl]acetyl]amino]thiophene-3-carboxylate

ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(3S)-3-methylpiperidin-1-yl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 2682198) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(3S)-3-methylpiperidin-1-yl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(3S)-3-methylpiperidin-1-yl]acetyl]amino]thiophene-3-carboxylate
PubChem CID2682198
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC Nameethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(3S)-3-methylpiperidin-1-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2CCC[C@H](C)C2)sc(C(=O)NC)c1C
InChIInChI=1S/C18H27N3O4S/c1-5-25-18(24)14-12(3)15(16(23)19-4)26-17(14)20-13(22)10-21-8-6-7-11(2)9-21/h11H,5-10H2,1-4H3,(H,19,23)(H,20,22)/t11-/m0/s1
InChIKeyKZIDXBQJZSFYLI-NSHDSACASA-N
XLogP2.26
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(3S)-3-methylpiperidin-1-yl]acetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[[2-[(3R)-3-methylpiperidin-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 8903276
4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[[2-[(3S)-3-methylpiperidin-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 8903274
methyl 5-carbamoyl-4-methyl-2-[[2-[(3R)-3-methylpiperidin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 27519205
diethyl 5-[[2-(3,5-dimethylpiperidin-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 22197987
ethyl 2-[[2-[(2R)-2-ethylpiperidin-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 27133990
ethyl 5-carbamoyl-4-methyl-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 17379662
ethyl 2-[(2-cyclohexylsulfanylacetyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8705585
ethyl 2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 29325798
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
ethyl 2-[[2-(3-methylpiperidin-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 5012315
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(1R,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 7777856

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(3S)-3-methylpiperidin-1-yl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(3S)-3-methylpiperidin-1-yl]acetyl]amino]thiophene-3-carboxylate (CID 2682198) is ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(3S)-3-methylpiperidin-1-yl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(3S)-3-methylpiperidin-1-yl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(3S)-3-methylpiperidin-1-yl]acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CN2CCC[C@H](C)C2)sc(C(=O)NC)c1C.
What is the InChIKey of ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(3S)-3-methylpiperidin-1-yl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is KZIDXBQJZSFYLI-NSHDSACASA-N. The full InChI is InChI=1S/C18H27N3O4S/c1-5-25-18(24)14-12(3)15(16(23)19-4)26-17(14)20-13(22)10-21-8-6-7-11(2)9-21/h11H,5-10H2,1-4H3,(H,19,23)(H,20,22)/t11-/m0/s1.
What are the key properties of ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(3S)-3-methylpiperidin-1-yl]acetyl]amino]thiophene-3-carboxylate?
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(3S)-3-methylpiperidin-1-yl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 381.50 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(3S)-3-methylpiperidin-1-yl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 2682198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).