2-[3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C20H27N5O3S — CID 56525784

IUPAC2-[3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1noc(C2CCCN(CCC(=O)Nc3sc4c(c3C(N)=O)CCCC4)C2)n1
InChIInChI=1S/C20H27N5O3S/c1-12-22-19(28-24-12)13-5-4-9-25(11-13)10-8-16(26)23-20-17(18(21)27)14-6-2-3-7-15(14)29-20/h13H,2-11H2,1H3,(H2,21,27)(H,23,26)
InChIKeyHUEDOFQGOQFGIR-UHFFFAOYSA-N
MW417.54 g/mol
LogP2.63
Rot. Bonds6

About 2-[3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 56525784) has the molecular formula C20H27N5O3S and a molecular weight of 417.54 g/mol. Its IUPAC name is 2-[3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID56525784
Molecular FormulaC20H27N5O3S
Molecular Weight417.54 g/mol
Exact Mass417.18
IUPAC Name2-[3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1noc(C2CCCN(CCC(=O)Nc3sc4c(c3C(N)=O)CCCC4)C2)n1
InChIInChI=1S/C20H27N5O3S/c1-12-22-19(28-24-12)13-5-4-9-25(11-13)10-8-16(26)23-20-17(18(21)27)14-6-2-3-7-15(14)29-20/h13H,2-11H2,1H3,(H2,21,27)(H,23,26)
InChIKeyHUEDOFQGOQFGIR-UHFFFAOYSA-N
XLogP2.63
TPSA114.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-N,N-dimethylpiperidine-3-carboxamide
CID 56526155
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[(3R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propanamide
CID 52909470
ethyl 2-(3-piperidin-1-ylpropanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 1045318
N,N'-bis(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 4123677
2-(3-bromopropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 154375155
2-(3-cyclopentylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 903693
2-(undecanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3568140
2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 705147
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propanamide
CID 56525691
2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;oxalic acid
CID 2829805
2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 86827343
2-[[2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 8723072

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 56525784) is 2-[3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1noc(C2CCCN(CCC(=O)Nc3sc4c(c3C(N)=O)CCCC4)C2)n1.
What is the InChIKey of 2-[3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is HUEDOFQGOQFGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3S/c1-12-22-19(28-24-12)13-5-4-9-25(11-13)10-8-16(26)23-20-17(18(21)27)14-6-2-3-7-15(14)29-20/h13H,2-11H2,1H3,(H2,21,27)(H,23,26).
What are the key properties of 2-[3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 417.54 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 56525784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).