N-(4-bromophenyl)-2-[3-(2-methylpiperidin-1-yl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C23H28BrN3O2S — CID 3833608

IUPACN-(4-bromophenyl)-2-[3-(2-methylpiperidin-1-yl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCC1CCCCN1CCC(=O)Nc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCC2
InChIInChI=1S/C23H28BrN3O2S/c1-15-5-2-3-13-27(15)14-12-20(28)26-23-21(18-6-4-7-19(18)30-23)22(29)25-17-10-8-16(24)9-11-17/h8-11,15H,2-7,12-14H2,1H3,(H,25,29)(H,26,28)
InChIKeyRXKMCOTXGAOQOZ-UHFFFAOYSA-N
MW490.47 g/mol
LogP5.45
Rot. Bonds6

About N-(4-bromophenyl)-2-[3-(2-methylpiperidin-1-yl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

N-(4-bromophenyl)-2-[3-(2-methylpiperidin-1-yl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 3833608) has the molecular formula C23H28BrN3O2S and a molecular weight of 490.47 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[3-(2-methylpiperidin-1-yl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[3-(2-methylpiperidin-1-yl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID3833608
Molecular FormulaC23H28BrN3O2S
Molecular Weight490.47 g/mol
Exact Mass489.11
IUPAC NameN-(4-bromophenyl)-2-[3-(2-methylpiperidin-1-yl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCC1CCCCN1CCC(=O)Nc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCC2
InChIInChI=1S/C23H28BrN3O2S/c1-15-5-2-3-13-27(15)14-12-20(28)26-23-21(18-6-4-7-19(18)30-23)22(29)25-17-10-8-16(24)9-11-17/h8-11,15H,2-7,12-14H2,1H3,(H,25,29)(H,26,28)
InChIKeyRXKMCOTXGAOQOZ-UHFFFAOYSA-N
XLogP5.45
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.47
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-bromophenyl)-2-[3-(4-methylpiperidin-1-yl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3752429
N-(4-bromophenyl)-2-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 6567064
2-[[2-[acetyl(ethyl)amino]acetyl]amino]-N-(4-bromophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 991472
N-(2-methoxyphenyl)-2-[[2-[(2S)-2-methylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 26875521
(6R)-N-(4-ethoxyphenyl)-6-methyl-2-[[2-[(2R)-2-methylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 51666818
2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-N-phenyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3450639
N-(4-bromophenyl)-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 2655150
5-[[3-[(4-methylphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]-5-oxopentanoic acid
CID 17377368
N-(4-bromophenyl)-2-[[2-(2-phenylethylamino)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3309287
N-(4-bromophenyl)-6-tert-butyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3470356
N-(4-chlorophenyl)-2-[[2-(hydroxymethyl)cyclohexanecarbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 135187046
2-[[3-[(4-tert-butylphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 135187040

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[3-(2-methylpiperidin-1-yl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of N-(4-bromophenyl)-2-[3-(2-methylpiperidin-1-yl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 3833608) is N-(4-bromophenyl)-2-[3-(2-methylpiperidin-1-yl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[3-(2-methylpiperidin-1-yl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-2-[3-(2-methylpiperidin-1-yl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is CC1CCCCN1CCC(=O)Nc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCC2.
What is the InChIKey of N-(4-bromophenyl)-2-[3-(2-methylpiperidin-1-yl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is RXKMCOTXGAOQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN3O2S/c1-15-5-2-3-13-27(15)14-12-20(28)26-23-21(18-6-4-7-19(18)30-23)22(29)25-17-10-8-16(24)9-11-17/h8-11,15H,2-7,12-14H2,1H3,(H,25,29)(H,26,28).
What are the key properties of N-(4-bromophenyl)-2-[3-(2-methylpiperidin-1-yl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
N-(4-bromophenyl)-2-[3-(2-methylpiperidin-1-yl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 490.47 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[3-(2-methylpiperidin-1-yl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 3833608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).