5-(dithiolan-3-yl)-1-(1,4,7-triazacyclododec-1-yl)pentan-1-one

C17H33N3OS2 — CID 157423198

IUPAC5-(dithiolan-3-yl)-1-(1,4,7-triazacyclododec-1-yl)pentan-1-one
SMILESO=C(CCCCC1CCSS1)N1CCCCCNCCNCC1
InChIInChI=1S/C17H33N3OS2/c21-17(7-3-2-6-16-8-15-22-23-16)20-13-5-1-4-9-18-10-11-19-12-14-20/h16,18-19H,1-15H2
InChIKeyJFOKBGDWYPFVKB-UHFFFAOYSA-N
MW359.61 g/mol
LogP2.89
Rot. Bonds5

About 5-(dithiolan-3-yl)-1-(1,4,7-triazacyclododec-1-yl)pentan-1-one

5-(dithiolan-3-yl)-1-(1,4,7-triazacyclododec-1-yl)pentan-1-one (PubChem CID 157423198) has the molecular formula C17H33N3OS2 and a molecular weight of 359.61 g/mol. Its IUPAC name is 5-(dithiolan-3-yl)-1-(1,4,7-triazacyclododec-1-yl)pentan-1-one.

Molecular Properties

Compound Name5-(dithiolan-3-yl)-1-(1,4,7-triazacyclododec-1-yl)pentan-1-one
PubChem CID157423198
Molecular FormulaC17H33N3OS2
Molecular Weight359.61 g/mol
Exact Mass359.21
IUPAC Name5-(dithiolan-3-yl)-1-(1,4,7-triazacyclododec-1-yl)pentan-1-one
SMILESO=C(CCCCC1CCSS1)N1CCCCCNCCNCC1
InChIInChI=1S/C17H33N3OS2/c21-17(7-3-2-6-16-8-15-22-23-16)20-13-5-1-4-9-18-10-11-19-12-14-20/h16,18-19H,1-15H2
InChIKeyJFOKBGDWYPFVKB-UHFFFAOYSA-N
XLogP2.89
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.61
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(3S)-dithiolan-3-yl]-1-(1,4,7,10-tetrazacyclododec-1-yl)pentan-1-one
CID 76901582
5-(dithiolan-3-yl)-1-pyrrolidin-1-ylpentan-1-one
CID 18358037
5-[(3R)-dithiolan-3-yl]-1-(4-iodopiperidin-1-yl)pentan-1-one
CID 147852095
5-(dithiolan-3-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]pentan-1-one
CID 78870078
N-[4-(dithiolan-3-yl)butyl]piperidine-1-carboxamide
CID 18358051
5-(dithiolan-3-yl)-1-(3-phenylazepan-1-yl)pentan-1-one
CID 121017043
N-[4-(dithiolan-3-yl)butyl]pyrrolidine-1-carboxamide
CID 18358011
6-(dithiolan-3-yl)-1-[1-[5-(dithiolan-3-yl)pentanoyl]piperidin-2-yl]hexan-2-one
CID 58475214
(5R)-7-[5-[(3R)-dithiolan-3-yl]pentanoyl]-2,7-diazaspiro[4.5]decan-3-one
CID 99812163
5-(dithiolan-3-yl)-1-[2-(2-hydroxyacetyl)pyrrolidin-1-yl]pentan-1-one
CID 58475216
1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-5-[(3S)-dithiolan-3-yl]pentan-1-one
CID 96558211
1,10-di(piperazin-1-yl)decane-1,10-dione
CID 19981244

Frequently Asked Questions

What is the IUPAC name of 5-(dithiolan-3-yl)-1-(1,4,7-triazacyclododec-1-yl)pentan-1-one?
The IUPAC name of 5-(dithiolan-3-yl)-1-(1,4,7-triazacyclododec-1-yl)pentan-1-one (CID 157423198) is 5-(dithiolan-3-yl)-1-(1,4,7-triazacyclododec-1-yl)pentan-1-one.
What is the SMILES notation for 5-(dithiolan-3-yl)-1-(1,4,7-triazacyclododec-1-yl)pentan-1-one?
The canonical SMILES for 5-(dithiolan-3-yl)-1-(1,4,7-triazacyclododec-1-yl)pentan-1-one is O=C(CCCCC1CCSS1)N1CCCCCNCCNCC1.
What is the InChIKey of 5-(dithiolan-3-yl)-1-(1,4,7-triazacyclododec-1-yl)pentan-1-one?
The InChIKey is JFOKBGDWYPFVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3OS2/c21-17(7-3-2-6-16-8-15-22-23-16)20-13-5-1-4-9-18-10-11-19-12-14-20/h16,18-19H,1-15H2.
What are the key properties of 5-(dithiolan-3-yl)-1-(1,4,7-triazacyclododec-1-yl)pentan-1-one?
5-(dithiolan-3-yl)-1-(1,4,7-triazacyclododec-1-yl)pentan-1-one has a molecular weight of 359.61 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dithiolan-3-yl)-1-(1,4,7-triazacyclododec-1-yl)pentan-1-one is sourced from PubChem (CID 157423198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).