N-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]acridine-9-carboxamide

C26H29N5O3S — CID 102352429

IUPACN-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]acridine-9-carboxamide
SMILESO=C(CCCCC1SCC2NC(=O)NC21)NCCNC(=O)c1c2ccccc2nc2ccccc12
InChIInChI=1S/C26H29N5O3S/c32-22(12-6-5-11-21-24-20(15-35-21)30-26(34)31-24)27-13-14-28-25(33)23-16-7-1-3-9-18(16)29-19-10-4-2-8-17(19)23/h1-4,7-10,20-21,24H,5-6,11-15H2,(H,27,32)(H,28,33)(H2,30,31,34)
InChIKeyJJVJZQJYJSNQJW-UHFFFAOYSA-N
MW491.62 g/mol
LogP2.96
Rot. Bonds9

About N-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]acridine-9-carboxamide

N-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]acridine-9-carboxamide (PubChem CID 102352429) has the molecular formula C26H29N5O3S and a molecular weight of 491.62 g/mol. Its IUPAC name is N-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]acridine-9-carboxamide.

Molecular Properties

Compound NameN-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]acridine-9-carboxamide
PubChem CID102352429
Molecular FormulaC26H29N5O3S
Molecular Weight491.62 g/mol
Exact Mass491.20
IUPAC NameN-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]acridine-9-carboxamide
SMILESO=C(CCCCC1SCC2NC(=O)NC21)NCCNC(=O)c1c2ccccc2nc2ccccc12
InChIInChI=1S/C26H29N5O3S/c32-22(12-6-5-11-21-24-20(15-35-21)30-26(34)31-24)27-13-14-28-25(33)23-16-7-1-3-9-18(16)29-19-10-4-2-8-17(19)23/h1-4,7-10,20-21,24H,5-6,11-15H2,(H,27,32)(H,28,33)(H2,30,31,34)
InChIKeyJJVJZQJYJSNQJW-UHFFFAOYSA-N
XLogP2.96
TPSA112.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze N-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]acridine-9-carboxamide with MolForge

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Related Compounds

N-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-5-bromonaphthalene-1-carboxamide
CID 170636982
N-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-2-(aminomethyl)benzamide
CID 126753080
N-(3-methoxypropyl)-5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide
CID 144813621
N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-4-benzoylbenzamide
CID 124786997
5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(pyridin-3-ylmethyl)pentanamide
CID 95179759
2-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butanoylamino]benzoic acid
CID 175907968
5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]pentanamide
CID 40602825
5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(6-oxohexyl)pentanamide
CID 89011175
3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-phenylpropanoic acid
CID 119254495
5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 95709929
N-(3-hydrazinylpropyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 123461079
N-butyl-6-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanamide
CID 177242331

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]acridine-9-carboxamide?
The IUPAC name of N-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]acridine-9-carboxamide (CID 102352429) is N-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]acridine-9-carboxamide.
What is the SMILES notation for N-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]acridine-9-carboxamide?
The canonical SMILES for N-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]acridine-9-carboxamide is O=C(CCCCC1SCC2NC(=O)NC21)NCCNC(=O)c1c2ccccc2nc2ccccc12.
What is the InChIKey of N-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]acridine-9-carboxamide?
The InChIKey is JJVJZQJYJSNQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3S/c32-22(12-6-5-11-21-24-20(15-35-21)30-26(34)31-24)27-13-14-28-25(33)23-16-7-1-3-9-18(16)29-19-10-4-2-8-17(19)23/h1-4,7-10,20-21,24H,5-6,11-15H2,(H,27,32)(H,28,33)(H2,30,31,34).
What are the key properties of N-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]acridine-9-carboxamide?
N-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]acridine-9-carboxamide has a molecular weight of 491.62 g/mol, XLogP of 2.96, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]acridine-9-carboxamide is sourced from PubChem (CID 102352429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).