2-[[2-[methyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C23H31N5O2S — CID 75393870

IUPAC2-[[2-[methyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCN(CC(=O)Nc1sc2c(c1C(N)=O)CCCC2)C1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C23H31N5O2S/c1-27(17-8-12-28(13-9-17)14-16-6-10-25-11-7-16)15-20(29)26-23-21(22(24)30)18-4-2-3-5-19(18)31-23/h6-7,10-11,17H,2-5,8-9,12-15H2,1H3,(H2,24,30)(H,26,29)
InChIKeyJUGBJMQOJZXNGD-UHFFFAOYSA-N
MW441.60 g/mol
LogP2.66
Rot. Bonds7

About 2-[[2-[methyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[2-[methyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 75393870) has the molecular formula C23H31N5O2S and a molecular weight of 441.60 g/mol. Its IUPAC name is 2-[[2-[methyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[methyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID75393870
Molecular FormulaC23H31N5O2S
Molecular Weight441.60 g/mol
Exact Mass441.22
IUPAC Name2-[[2-[methyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCN(CC(=O)Nc1sc2c(c1C(N)=O)CCCC2)C1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C23H31N5O2S/c1-27(17-8-12-28(13-9-17)14-16-6-10-25-11-7-16)15-20(29)26-23-21(22(24)30)18-4-2-3-5-19(18)31-23/h6-7,10-11,17H,2-5,8-9,12-15H2,1H3,(H2,24,30)(H,26,29)
InChIKeyJUGBJMQOJZXNGD-UHFFFAOYSA-N
XLogP2.66
TPSA91.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[methyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

2-[[2-[benzyl(methyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 8901444
2-[[2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9167371
2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 705147
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetamide
CID 112801324
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propanamide
CID 112798733
2-[[2-[[2-(2,6-dichloroanilino)-2-oxoethyl]-ethylamino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55470708
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[cyclohexyl(methyl)amino]acetamide
CID 22200480
2-[[2-(4-propan-2-ylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41362422
2-[[2-[acetyl-[(4-fluorophenyl)methyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1460320
2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4796157
2-(3-cyclopentylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 903693
6-benzyl-2-(propanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide chloride
CID 53313256

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[methyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[2-[methyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 75393870) is 2-[[2-[methyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[methyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[methyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CN(CC(=O)Nc1sc2c(c1C(N)=O)CCCC2)C1CCN(Cc2ccncc2)CC1.
What is the InChIKey of 2-[[2-[methyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is JUGBJMQOJZXNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2S/c1-27(17-8-12-28(13-9-17)14-16-6-10-25-11-7-16)15-20(29)26-23-21(22(24)30)18-4-2-3-5-19(18)31-23/h6-7,10-11,17H,2-5,8-9,12-15H2,1H3,(H2,24,30)(H,26,29).
What are the key properties of 2-[[2-[methyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-[methyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 441.60 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[methyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 75393870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).