ethyl (3S)-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-1-carboxylate

C17H24N2O5S — CID 51933764

IUPACethyl (3S)-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC[C@H](C(=O)Nc2sc(C)c(C)c2C(=O)OC)C1
InChIInChI=1S/C17H24N2O5S/c1-5-24-17(22)19-8-6-7-12(9-19)14(20)18-15-13(16(21)23-4)10(2)11(3)25-15/h12H,5-9H2,1-4H3,(H,18,20)/t12-/m0/s1
InChIKeyABDYDVJCZFUCGA-LBPRGKRZSA-N
MW368.46 g/mol
LogP2.96
Rot. Bonds4

About ethyl (3S)-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-1-carboxylate

ethyl (3S)-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-1-carboxylate (PubChem CID 51933764) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is ethyl (3S)-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-1-carboxylate
PubChem CID51933764
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Nameethyl (3S)-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC[C@H](C(=O)Nc2sc(C)c(C)c2C(=O)OC)C1
InChIInChI=1S/C17H24N2O5S/c1-5-24-17(22)19-8-6-7-12(9-19)14(20)18-15-13(16(21)23-4)10(2)11(3)25-15/h12H,5-9H2,1-4H3,(H,18,20)/t12-/m0/s1
InChIKeyABDYDVJCZFUCGA-LBPRGKRZSA-N
XLogP2.96
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (3R)-1-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-3-carboxylate
CID 31899538
ethyl 1-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-3-carboxylate
CID 42885610
methyl 4,5-dimethyl-2-[[(3R)-3-methylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate
CID 27516466
ethyl 2-(cyclopropanecarbonylamino)-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carboxylate
CID 17064171
methyl 2-[[2-(azocan-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2655336
ethyl 2-[[2-(azocan-1-yl)-2-oxoacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 75404687
ethyl 3-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoyl)piperidine-1-carboxylate
CID 42948294
ethyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 16861586
methyl 4,5-dimethyl-2-(oxane-4-carbonylamino)thiophene-3-carboxylate
CID 31965251
methyl 4-methyl-2-(propanoylamino)-5-(pyrrolidine-1-carbonyl)thiophene-3-carboxylate
CID 17063743
1-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-4-carboxylic acid
CID 122078600
methyl (3S)-3-[[4-(ethoxycarbonylamino)phenyl]carbamoyl]piperidine-1-carboxylate
CID 95593872

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-1-carboxylate?
The IUPAC name of ethyl (3S)-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-1-carboxylate (CID 51933764) is ethyl (3S)-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl (3S)-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for ethyl (3S)-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-1-carboxylate is CCOC(=O)N1CCC[C@H](C(=O)Nc2sc(C)c(C)c2C(=O)OC)C1.
What is the InChIKey of ethyl (3S)-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-1-carboxylate?
The InChIKey is ABDYDVJCZFUCGA-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H24N2O5S/c1-5-24-17(22)19-8-6-7-12(9-19)14(20)18-15-13(16(21)23-4)10(2)11(3)25-15/h12H,5-9H2,1-4H3,(H,18,20)/t12-/m0/s1.
What are the key properties of ethyl (3S)-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-1-carboxylate?
ethyl (3S)-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-1-carboxylate has a molecular weight of 368.46 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 51933764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).