[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium

C23H28N5O3S+ — CID 2500380

IUPAC[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium
SMILESC[NH+](CC(=O)Nc1ccc(N2CCOCC2)cc1)CC(=O)Nc1sc2c(c1C#N)CCC2
InChIInChI=1S/C23H27N5O3S/c1-27(15-22(30)26-23-19(13-24)18-3-2-4-20(18)32-23)14-21(29)25-16-5-7-17(8-6-16)28-9-11-31-12-10-28/h5-8H,2-4,9-12,14-15H2,1H3,(H,25,29)(H,26,30)/p+1
InChIKeyOIGDDLRBTQANPY-UHFFFAOYSA-O
MW454.58 g/mol
LogP1.04
Rot. Bonds7

About [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium

[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium (PubChem CID 2500380) has the molecular formula C23H28N5O3S+ and a molecular weight of 454.58 g/mol. Its IUPAC name is [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium
PubChem CID2500380
Molecular FormulaC23H28N5O3S+
Molecular Weight454.58 g/mol
Exact Mass454.19
IUPAC Name[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium
SMILESC[NH+](CC(=O)Nc1ccc(N2CCOCC2)cc1)CC(=O)Nc1sc2c(c1C#N)CCC2
InChIInChI=1S/C23H27N5O3S/c1-27(15-22(30)26-23-19(13-24)18-3-2-4-20(18)32-23)14-21(29)25-16-5-7-17(8-6-16)28-9-11-31-12-10-28/h5-8H,2-4,9-12,14-15H2,1H3,(H,25,29)(H,26,30)/p+1
InChIKeyOIGDDLRBTQANPY-UHFFFAOYSA-O
XLogP1.04
TPSA98.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium with MolForge

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Related Compounds

N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-[ethyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]propanamide
CID 55482441
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9288142
(E)-2-cyano-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 171905472
(2-anilino-2-oxoethyl)-methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium
CID 8592839
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
CID 9028873
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9253537
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide
CID 2656289
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-morpholin-4-ylacetamide
CID 705201
2-[4-(4-chlorophenyl)piperazin-1-yl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 22198448
3-[4-(4-acetylphenyl)piperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 55354571
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 8703871
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16585831

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium?
The IUPAC name of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium (CID 2500380) is [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium.
What is the SMILES notation for [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium?
The canonical SMILES for [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium is C[NH+](CC(=O)Nc1ccc(N2CCOCC2)cc1)CC(=O)Nc1sc2c(c1C#N)CCC2.
What is the InChIKey of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium?
The InChIKey is OIGDDLRBTQANPY-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H27N5O3S/c1-27(15-22(30)26-23-19(13-24)18-3-2-4-20(18)32-23)14-21(29)25-16-5-7-17(8-6-16)28-9-11-31-12-10-28/h5-8H,2-4,9-12,14-15H2,1H3,(H,25,29)(H,26,30)/p+1.
What are the key properties of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium?
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium has a molecular weight of 454.58 g/mol, XLogP of 1.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 2500380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).