5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-(piperazin-1-ylmethyl)pentanamide

C15H27N5O2S — CID 59981250

IUPAC5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-(piperazin-1-ylmethyl)pentanamide
SMILESO=C(CCCCC1SCC2NC(=O)NC21)NCN1CCNCC1
InChIInChI=1S/C15H27N5O2S/c21-13(17-10-20-7-5-16-6-8-20)4-2-1-3-12-14-11(9-23-12)18-15(22)19-14/h11-12,14,16H,1-10H2,(H,17,21)(H2,18,19,22)
InChIKeyGSCIACDJDOCYOQ-UHFFFAOYSA-N
MW341.48 g/mol
LogP-0.31
Rot. Bonds7

About 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-(piperazin-1-ylmethyl)pentanamide

5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-(piperazin-1-ylmethyl)pentanamide (PubChem CID 59981250) has the molecular formula C15H27N5O2S and a molecular weight of 341.48 g/mol. Its IUPAC name is 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-(piperazin-1-ylmethyl)pentanamide.

Molecular Properties

Compound Name5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-(piperazin-1-ylmethyl)pentanamide
PubChem CID59981250
Molecular FormulaC15H27N5O2S
Molecular Weight341.48 g/mol
Exact Mass341.19
IUPAC Name5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-(piperazin-1-ylmethyl)pentanamide
SMILESO=C(CCCCC1SCC2NC(=O)NC21)NCN1CCNCC1
InChIInChI=1S/C15H27N5O2S/c21-13(17-10-20-7-5-16-6-8-20)4-2-1-3-12-14-11(9-23-12)18-15(22)19-14/h11-12,14,16H,1-10H2,(H,17,21)(H2,18,19,22)
InChIKeyGSCIACDJDOCYOQ-UHFFFAOYSA-N
XLogP-0.31
TPSA85.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 5-0.31
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'}

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Related Compounds

5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]ethoxy]ethyl]pentanamide
CID 88980349
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(1,4,7,10-tetrazacyclododec-1-yl)propyl]pentanamide;2,2,2-trifluoroacetic acid
CID 23655956
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-(3-sulfanylpropanoylamino)hexyl]pentanamide
CID 59979135
6-[5-[(6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-sulfanylhexanamide
CID 146568429
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;piperazine
CID 88707271
5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanethioic S-acid
CID 163985031
N-(12,12-dihydroxy-6-oxododecyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 54290269
5-[(3aR,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,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 124787398
N-(6-hydroxyhexyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 4094367
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 91886230
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

Frequently Asked Questions

What is the IUPAC name of 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-(piperazin-1-ylmethyl)pentanamide?
The IUPAC name of 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-(piperazin-1-ylmethyl)pentanamide (CID 59981250) is 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-(piperazin-1-ylmethyl)pentanamide.
What is the SMILES notation for 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-(piperazin-1-ylmethyl)pentanamide?
The canonical SMILES for 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-(piperazin-1-ylmethyl)pentanamide is O=C(CCCCC1SCC2NC(=O)NC21)NCN1CCNCC1.
What is the InChIKey of 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-(piperazin-1-ylmethyl)pentanamide?
The InChIKey is GSCIACDJDOCYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O2S/c21-13(17-10-20-7-5-16-6-8-20)4-2-1-3-12-14-11(9-23-12)18-15(22)19-14/h11-12,14,16H,1-10H2,(H,17,21)(H2,18,19,22).
What are the key properties of 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-(piperazin-1-ylmethyl)pentanamide?
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-(piperazin-1-ylmethyl)pentanamide has a molecular weight of 341.48 g/mol, XLogP of -0.31, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-(piperazin-1-ylmethyl)pentanamide is sourced from PubChem (CID 59981250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).