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

C23H28BrN3O2S — CID 3752429

IUPACN-(4-bromophenyl)-2-[3-(4-methylpiperidin-1-yl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCC1CCN(CCC(=O)Nc2sc3c(c2C(=O)Nc2ccc(Br)cc2)CCC3)CC1
InChIInChI=1S/C23H28BrN3O2S/c1-15-9-12-27(13-10-15)14-11-20(28)26-23-21(18-3-2-4-19(18)30-23)22(29)25-17-7-5-16(24)6-8-17/h5-8,15H,2-4,9-14H2,1H3,(H,25,29)(H,26,28)
InChIKeyHKWRPMMTELWDFK-UHFFFAOYSA-N
MW490.47 g/mol
LogP5.31
Rot. Bonds6

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

N-(4-bromophenyl)-2-[3-(4-methylpiperidin-1-yl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 3752429) has the molecular formula C23H28BrN3O2S and a molecular weight of 490.47 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[3-(4-methylpiperidin-1-yl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[3-(4-methylpiperidin-1-yl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID3752429
Molecular FormulaC23H28BrN3O2S
Molecular Weight490.47 g/mol
Exact Mass489.11
IUPAC NameN-(4-bromophenyl)-2-[3-(4-methylpiperidin-1-yl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCC1CCN(CCC(=O)Nc2sc3c(c2C(=O)Nc2ccc(Br)cc2)CCC3)CC1
InChIInChI=1S/C23H28BrN3O2S/c1-15-9-12-27(13-10-15)14-11-20(28)26-23-21(18-3-2-4-19(18)30-23)22(29)25-17-7-5-16(24)6-8-17/h5-8,15H,2-4,9-14H2,1H3,(H,25,29)(H,26,28)
InChIKeyHKWRPMMTELWDFK-UHFFFAOYSA-N
XLogP5.31
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 ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-bromophenyl)-2-[3-(2-methylpiperidin-1-yl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3833608
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-[[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
2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 705147
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-bromophenyl)-6-tert-butyl-2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3309083
ethyl 4-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]benzoate
CID 2297523
(6R)-2-[(4-bromobenzoyl)amino]-6-methyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40734012
4-[[(6S)-3-[(4-chlorophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 1047356

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[3-(4-methylpiperidin-1-yl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of N-(4-bromophenyl)-2-[3-(4-methylpiperidin-1-yl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 3752429) is N-(4-bromophenyl)-2-[3-(4-methylpiperidin-1-yl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[3-(4-methylpiperidin-1-yl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-2-[3-(4-methylpiperidin-1-yl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is CC1CCN(CCC(=O)Nc2sc3c(c2C(=O)Nc2ccc(Br)cc2)CCC3)CC1.
What is the InChIKey of N-(4-bromophenyl)-2-[3-(4-methylpiperidin-1-yl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is HKWRPMMTELWDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN3O2S/c1-15-9-12-27(13-10-15)14-11-20(28)26-23-21(18-3-2-4-19(18)30-23)22(29)25-17-7-5-16(24)6-8-17/h5-8,15H,2-4,9-14H2,1H3,(H,25,29)(H,26,28).
What are the key properties of N-(4-bromophenyl)-2-[3-(4-methylpiperidin-1-yl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
N-(4-bromophenyl)-2-[3-(4-methylpiperidin-1-yl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 490.47 g/mol, XLogP of 5.31, 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-(4-methylpiperidin-1-yl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 3752429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).