[(3aR,6aR)-4-[5-(5-aminopentylamino)-5-oxopentyl]-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-yl]-methylidyneazanium

C16H28N5O2S+ — CID 163507593

IUPAC[(3aR,6aR)-4-[5-(5-aminopentylamino)-5-oxopentyl]-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-yl]-methylidyneazanium
SMILESC#[N+][C@]12NC(=O)N[C@H]1CSC2CCCCC(=O)NCCCCCN
InChIInChI=1S/C16H27N5O2S/c1-18-16-12(20-15(23)21-16)11-24-13(16)7-3-4-8-14(22)19-10-6-2-5-9-17/h1,12-13H,2-11,17H2,(H2-,19,20,21,22,23)/p+1/t12-,13?,16-/m0/s1
InChIKeyMVZKFTHAMZURRJ-BSBHGOPBSA-O
MW354.50 g/mol
LogP1.25
Rot. Bonds10

About [(3aR,6aR)-4-[5-(5-aminopentylamino)-5-oxopentyl]-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-yl]-methylidyneazanium

[(3aR,6aR)-4-[5-(5-aminopentylamino)-5-oxopentyl]-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-yl]-methylidyneazanium (PubChem CID 163507593) has the molecular formula C16H28N5O2S+ and a molecular weight of 354.50 g/mol. Its IUPAC name is [(3aR,6aR)-4-[5-(5-aminopentylamino)-5-oxopentyl]-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-yl]-methylidyneazanium.

Molecular Properties

Compound Name[(3aR,6aR)-4-[5-(5-aminopentylamino)-5-oxopentyl]-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-yl]-methylidyneazanium
PubChem CID163507593
Molecular FormulaC16H28N5O2S+
Molecular Weight354.50 g/mol
Exact Mass354.20
IUPAC Name[(3aR,6aR)-4-[5-(5-aminopentylamino)-5-oxopentyl]-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-yl]-methylidyneazanium
SMILESC#[N+][C@]12NC(=O)N[C@H]1CSC2CCCCC(=O)NCCCCCN
InChIInChI=1S/C16H27N5O2S/c1-18-16-12(20-15(23)21-16)11-24-13(16)7-3-4-8-14(22)19-10-6-2-5-9-17/h1,12-13H,2-11,17H2,(H2-,19,20,21,22,23)/p+1/t12-,13?,16-/m0/s1
InChIKeyMVZKFTHAMZURRJ-BSBHGOPBSA-O
XLogP1.25
TPSA100.61 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3aR,6aR)-4-[5-(5-aminopentylamino)-5-oxopentyl]-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-yl]-methylidyneazanium with MolForge

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Related Compounds

[(3aR,6aR)-4-[5-[(5-amino-5-carboxypentyl)amino]-5-oxopentyl]-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-yl]-methylidyneazanium
CID 163926501
5-[(3aR,6aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-[(5S)-5-(methylamino)-6-oxoheptyl]pentanamide
CID 163721118
6-amino-N-[4-[6,10-bis[4-(6-aminohexanoylamino)butyl]-4,8,12-trioxo-1,5,9-triazacyclododec-2-yl]butyl]hexanamide
CID 59409059
5-[(3aS,4S,6aR)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
CID 147769735
6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-(5-aminopentyl)hexanamide;2,2,2-trifluoroacetic acid
CID 15603995
6-amino-N-(7-aminoheptyl)hexanamide
CID 56980494
N,N'-bis(12-aminododecyl)octanediamide
CID 58602052
N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[2-(dipropylamino)ethylamino]hex-5-enamide
CID 135251542
5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pentanamide
CID 118886431
N-(6-hydroxyhexyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 4094367
methyl 12-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]dodecanoate
CID 10507245
N,N'-bis(7-aminoheptyl)pentanediamide
CID 86136288

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aR)-4-[5-(5-aminopentylamino)-5-oxopentyl]-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-yl]-methylidyneazanium?
The IUPAC name of [(3aR,6aR)-4-[5-(5-aminopentylamino)-5-oxopentyl]-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-yl]-methylidyneazanium (CID 163507593) is [(3aR,6aR)-4-[5-(5-aminopentylamino)-5-oxopentyl]-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-yl]-methylidyneazanium.
What is the SMILES notation for [(3aR,6aR)-4-[5-(5-aminopentylamino)-5-oxopentyl]-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-yl]-methylidyneazanium?
The canonical SMILES for [(3aR,6aR)-4-[5-(5-aminopentylamino)-5-oxopentyl]-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-yl]-methylidyneazanium is C#[N+][C@]12NC(=O)N[C@H]1CSC2CCCCC(=O)NCCCCCN.
What is the InChIKey of [(3aR,6aR)-4-[5-(5-aminopentylamino)-5-oxopentyl]-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-yl]-methylidyneazanium?
The InChIKey is MVZKFTHAMZURRJ-BSBHGOPBSA-O. The full InChI is InChI=1S/C16H27N5O2S/c1-18-16-12(20-15(23)21-16)11-24-13(16)7-3-4-8-14(22)19-10-6-2-5-9-17/h1,12-13H,2-11,17H2,(H2-,19,20,21,22,23)/p+1/t12-,13?,16-/m0/s1.
What are the key properties of [(3aR,6aR)-4-[5-(5-aminopentylamino)-5-oxopentyl]-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-yl]-methylidyneazanium?
[(3aR,6aR)-4-[5-(5-aminopentylamino)-5-oxopentyl]-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-yl]-methylidyneazanium has a molecular weight of 354.50 g/mol, XLogP of 1.25, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aR)-4-[5-(5-aminopentylamino)-5-oxopentyl]-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-yl]-methylidyneazanium is sourced from PubChem (CID 163507593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).