ethyl (3R)-1-[6-(1-benzothiophen-3-yl)-3-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]carbamoyl]-2-pyridinyl]piperidine-3-carboxylate

C27H29N5O4S — CID 25294916

IUPACethyl (3R)-1-[6-(1-benzothiophen-3-yl)-3-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]carbamoyl]-2-pyridinyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(c2nc(-c3csc4ccccc34)ccc2C(=O)N(C)Cc2nonc2C)C1
InChIInChI=1S/C27H29N5O4S/c1-4-35-27(34)18-8-7-13-32(14-18)25-20(26(33)31(3)15-23-17(2)29-36-30-23)11-12-22(28-25)21-16-37-24-10-6-5-9-19(21)24/h5-6,9-12,16,18H,4,7-8,13-15H2,1-3H3/t18-/m1/s1
InChIKeyBMDQKKSLDHTUJN-GOSISDBHSA-N
MW519.63 g/mol
LogP4.71
Rot. Bonds7

About ethyl (3R)-1-[6-(1-benzothiophen-3-yl)-3-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]carbamoyl]-2-pyridinyl]piperidine-3-carboxylate

ethyl (3R)-1-[6-(1-benzothiophen-3-yl)-3-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]carbamoyl]-2-pyridinyl]piperidine-3-carboxylate (PubChem CID 25294916) has the molecular formula C27H29N5O4S and a molecular weight of 519.63 g/mol. Its IUPAC name is ethyl (3R)-1-[6-(1-benzothiophen-3-yl)-3-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]carbamoyl]-2-pyridinyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[6-(1-benzothiophen-3-yl)-3-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]carbamoyl]-2-pyridinyl]piperidine-3-carboxylate
PubChem CID25294916
Molecular FormulaC27H29N5O4S
Molecular Weight519.63 g/mol
Exact Mass519.19
IUPAC Nameethyl (3R)-1-[6-(1-benzothiophen-3-yl)-3-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]carbamoyl]-2-pyridinyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(c2nc(-c3csc4ccccc34)ccc2C(=O)N(C)Cc2nonc2C)C1
InChIInChI=1S/C27H29N5O4S/c1-4-35-27(34)18-8-7-13-32(14-18)25-20(26(33)31(3)15-23-17(2)29-36-30-23)11-12-22(28-25)21-16-37-24-10-6-5-9-19(21)24/h5-6,9-12,16,18H,4,7-8,13-15H2,1-3H3/t18-/m1/s1
InChIKeyBMDQKKSLDHTUJN-GOSISDBHSA-N
XLogP4.71
TPSA101.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.63
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl (3R)-1-[6-(1-benzothiophen-3-yl)-3-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]carbamoyl]-2-pyridinyl]piperidine-3-carboxylate with MolForge

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Related Compounds

6-(1-benzothiophen-2-yl)-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]pyridine-3-carboxylic acid
CID 125165810
ethyl (3S)-1-(6-pyrrolidin-1-yl-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl)piperidine-3-carboxylate
CID 51904879
ethyl 1-phthalazin-1-ylpiperidine-3-carboxylate
CID 60631772
ethyl 1-(6-thiomorpholin-4-yl-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl)piperidine-3-carboxylate
CID 45236696
ethyl 1-[2-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carboxylate
CID 56731130
ethyl (3R)-1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperidine-3-carboxylate
CID 81361290
ethyl (3S)-1-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate
CID 133492847
ethyl 1-[3-(hydroxymethyl)quinolin-2-yl]piperidine-3-carboxylate
CID 91662062
ethyl (3R)-1-(3-chloro-2-methylpyrazolo[1,5-a]quinazolin-5-yl)piperidine-3-carboxylate
CID 26009155
ethyl 1-(4-aminonaphthalen-1-yl)piperidine-3-carboxylate
CID 118952705
ethyl (3S)-1-(5-naphthalen-1-yl-1,2,4-triazin-3-yl)piperidine-3-carboxylate
CID 25384219
ethyl 1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidine-3-carboxylate
CID 102687115

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[6-(1-benzothiophen-3-yl)-3-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]carbamoyl]-2-pyridinyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[6-(1-benzothiophen-3-yl)-3-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]carbamoyl]-2-pyridinyl]piperidine-3-carboxylate (CID 25294916) is ethyl (3R)-1-[6-(1-benzothiophen-3-yl)-3-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]carbamoyl]-2-pyridinyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[6-(1-benzothiophen-3-yl)-3-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]carbamoyl]-2-pyridinyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[6-(1-benzothiophen-3-yl)-3-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]carbamoyl]-2-pyridinyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(c2nc(-c3csc4ccccc34)ccc2C(=O)N(C)Cc2nonc2C)C1.
What is the InChIKey of ethyl (3R)-1-[6-(1-benzothiophen-3-yl)-3-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]carbamoyl]-2-pyridinyl]piperidine-3-carboxylate?
The InChIKey is BMDQKKSLDHTUJN-GOSISDBHSA-N. The full InChI is InChI=1S/C27H29N5O4S/c1-4-35-27(34)18-8-7-13-32(14-18)25-20(26(33)31(3)15-23-17(2)29-36-30-23)11-12-22(28-25)21-16-37-24-10-6-5-9-19(21)24/h5-6,9-12,16,18H,4,7-8,13-15H2,1-3H3/t18-/m1/s1.
What are the key properties of ethyl (3R)-1-[6-(1-benzothiophen-3-yl)-3-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]carbamoyl]-2-pyridinyl]piperidine-3-carboxylate?
ethyl (3R)-1-[6-(1-benzothiophen-3-yl)-3-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]carbamoyl]-2-pyridinyl]piperidine-3-carboxylate has a molecular weight of 519.63 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[6-(1-benzothiophen-3-yl)-3-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]carbamoyl]-2-pyridinyl]piperidine-3-carboxylate is sourced from PubChem (CID 25294916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).