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

C22H27BrN3O2S+ — CID 6567064

IUPACN-(4-bromophenyl)-2-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESC[C@H]1CCC[NH+](CC(=O)Nc2sc3c(c2C(=O)Nc2ccc(Br)cc2)CCC3)C1
InChIInChI=1S/C22H26BrN3O2S/c1-14-4-3-11-26(12-14)13-19(27)25-22-20(17-5-2-6-18(17)29-22)21(28)24-16-9-7-15(23)8-10-16/h7-10,14H,2-6,11-13H2,1H3,(H,24,28)(H,25,27)/p+1/t14-/m0/s1
InChIKeyLULSTRXNTYSSBO-AWEZNQCLSA-O
MW477.45 g/mol
LogP3.50
Rot. Bonds5

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

N-(4-bromophenyl)-2-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 6567064) has the molecular formula C22H27BrN3O2S+ and a molecular weight of 477.45 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID6567064
Molecular FormulaC22H27BrN3O2S+
Molecular Weight477.45 g/mol
Exact Mass476.10
IUPAC NameN-(4-bromophenyl)-2-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESC[C@H]1CCC[NH+](CC(=O)Nc2sc3c(c2C(=O)Nc2ccc(Br)cc2)CCC3)C1
InChIInChI=1S/C22H26BrN3O2S/c1-14-4-3-11-26(12-14)13-19(27)25-22-20(17-5-2-6-18(17)29-22)21(28)24-16-9-7-15(23)8-10-16/h7-10,14H,2-6,11-13H2,1H3,(H,24,28)(H,25,27)/p+1/t14-/m0/s1
InChIKeyLULSTRXNTYSSBO-AWEZNQCLSA-O
XLogP3.50
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.45
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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-[3-(2-methylpiperidin-1-yl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3833608
2-[[2-[acetyl(ethyl)amino]acetyl]amino]-N-(4-bromophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 991472
N-(4-acetamidophenyl)-2-[(3R)-3-methylpiperidin-1-ium-1-yl]acetamide
CID 8903579
(6S)-6-methyl-2-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7280664
N-(4-bromophenyl)-6-tert-butyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3470356
2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-N-phenyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3450639
2-[[2-[(4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 11940911
N-[3-[(4-bromophenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]furan-2-carboxamide
CID 2054981
2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 8540726
N-(4-bromophenyl)-2-[[2-(2-phenylethylamino)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3309287
N-(4-methoxyphenyl)-2-[(3R)-3-methylpiperidin-1-ium-1-yl]acetamide
CID 2681839

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of 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) is N-(4-bromophenyl)-2-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-2-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is C[C@H]1CCC[NH+](CC(=O)Nc2sc3c(c2C(=O)Nc2ccc(Br)cc2)CCC3)C1.
What is the InChIKey of N-(4-bromophenyl)-2-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is LULSTRXNTYSSBO-AWEZNQCLSA-O. The full InChI is InChI=1S/C22H26BrN3O2S/c1-14-4-3-11-26(12-14)13-19(27)25-22-20(17-5-2-6-18(17)29-22)21(28)24-16-9-7-15(23)8-10-16/h7-10,14H,2-6,11-13H2,1H3,(H,24,28)(H,25,27)/p+1/t14-/m0/s1.
What are the key properties of N-(4-bromophenyl)-2-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
N-(4-bromophenyl)-2-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 477.45 g/mol, XLogP of 3.50, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 6567064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).