methyl 2-[[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]acetyl]amino]-5-ethylthiophene-3-carboxylate

C17H26N2O3S — CID 40636242

IUPACmethyl 2-[[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]acetyl]amino]-5-ethylthiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=O)CN2C[C@H](C)C[C@H](C)C2)s1
InChIInChI=1S/C17H26N2O3S/c1-5-13-7-14(17(21)22-4)16(23-13)18-15(20)10-19-8-11(2)6-12(3)9-19/h7,11-12H,5-6,8-10H2,1-4H3,(H,18,20)/t11-,12+
InChIKeyMZTGXIZLLWVUKX-TXEJJXNPSA-N
MW338.47 g/mol
LogP3.01
Rot. Bonds5

About methyl 2-[[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]acetyl]amino]-5-ethylthiophene-3-carboxylate

methyl 2-[[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]acetyl]amino]-5-ethylthiophene-3-carboxylate (PubChem CID 40636242) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is methyl 2-[[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]acetyl]amino]-5-ethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]acetyl]amino]-5-ethylthiophene-3-carboxylate
PubChem CID40636242
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Namemethyl 2-[[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]acetyl]amino]-5-ethylthiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=O)CN2C[C@H](C)C[C@H](C)C2)s1
InChIInChI=1S/C17H26N2O3S/c1-5-13-7-14(17(21)22-4)16(23-13)18-15(20)10-19-8-11(2)6-12(3)9-19/h7,11-12H,5-6,8-10H2,1-4H3,(H,18,20)/t11-,12+
InChIKeyMZTGXIZLLWVUKX-TXEJJXNPSA-N
XLogP3.01
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]acetyl]amino]-5-ethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]acetyl]amino]-5-ethylthiophene-3-carboxylate (CID 40636242) is methyl 2-[[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]acetyl]amino]-5-ethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]acetyl]amino]-5-ethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]acetyl]amino]-5-ethylthiophene-3-carboxylate is CCc1cc(C(=O)OC)c(NC(=O)CN2C[C@H](C)C[C@H](C)C2)s1.
What is the InChIKey of methyl 2-[[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]acetyl]amino]-5-ethylthiophene-3-carboxylate?
The InChIKey is MZTGXIZLLWVUKX-TXEJJXNPSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-5-13-7-14(17(21)22-4)16(23-13)18-15(20)10-19-8-11(2)6-12(3)9-19/h7,11-12H,5-6,8-10H2,1-4H3,(H,18,20)/t11-,12+.
What are the key properties of methyl 2-[[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]acetyl]amino]-5-ethylthiophene-3-carboxylate?
methyl 2-[[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]acetyl]amino]-5-ethylthiophene-3-carboxylate has a molecular weight of 338.47 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]acetyl]amino]-5-ethylthiophene-3-carboxylate is sourced from PubChem (CID 40636242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).