(5R)-7-[5-[(3R)-dithiolan-3-yl]pentanoyl]-2,7-diazaspiro[4.5]decan-3-one

C16H26N2O2S2 — CID 99812163

IUPAC(5R)-7-[5-[(3R)-dithiolan-3-yl]pentanoyl]-2,7-diazaspiro[4.5]decan-3-one
SMILESO=C1C[C@]2(CCCN(C(=O)CCCC[C@@H]3CCSS3)C2)CN1
InChIInChI=1S/C16H26N2O2S2/c19-14-10-16(11-17-14)7-3-8-18(12-16)15(20)5-2-1-4-13-6-9-21-22-13/h13H,1-12H2,(H,17,19)/t13-,16-/m1/s1
InChIKeyMFWKADQPRBLIQI-CZUORRHYSA-N
MW342.53 g/mol
LogP2.83
Rot. Bonds5

About (5R)-7-[5-[(3R)-dithiolan-3-yl]pentanoyl]-2,7-diazaspiro[4.5]decan-3-one

(5R)-7-[5-[(3R)-dithiolan-3-yl]pentanoyl]-2,7-diazaspiro[4.5]decan-3-one (PubChem CID 99812163) has the molecular formula C16H26N2O2S2 and a molecular weight of 342.53 g/mol. Its IUPAC name is (5R)-7-[5-[(3R)-dithiolan-3-yl]pentanoyl]-2,7-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name(5R)-7-[5-[(3R)-dithiolan-3-yl]pentanoyl]-2,7-diazaspiro[4.5]decan-3-one
PubChem CID99812163
Molecular FormulaC16H26N2O2S2
Molecular Weight342.53 g/mol
Exact Mass342.14
IUPAC Name(5R)-7-[5-[(3R)-dithiolan-3-yl]pentanoyl]-2,7-diazaspiro[4.5]decan-3-one
SMILESO=C1C[C@]2(CCCN(C(=O)CCCC[C@@H]3CCSS3)C2)CN1
InChIInChI=1S/C16H26N2O2S2/c19-14-10-16(11-17-14)7-3-8-18(12-16)15(20)5-2-1-4-13-6-9-21-22-13/h13H,1-12H2,(H,17,19)/t13-,16-/m1/s1
InChIKeyMFWKADQPRBLIQI-CZUORRHYSA-N
XLogP2.83
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.53
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-7-[5-[(3R)-dithiolan-3-yl]pentanoyl]-2,7-diazaspiro[4.5]decan-3-one?
The IUPAC name of (5R)-7-[5-[(3R)-dithiolan-3-yl]pentanoyl]-2,7-diazaspiro[4.5]decan-3-one (CID 99812163) is (5R)-7-[5-[(3R)-dithiolan-3-yl]pentanoyl]-2,7-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for (5R)-7-[5-[(3R)-dithiolan-3-yl]pentanoyl]-2,7-diazaspiro[4.5]decan-3-one?
The canonical SMILES for (5R)-7-[5-[(3R)-dithiolan-3-yl]pentanoyl]-2,7-diazaspiro[4.5]decan-3-one is O=C1C[C@]2(CCCN(C(=O)CCCC[C@@H]3CCSS3)C2)CN1.
What is the InChIKey of (5R)-7-[5-[(3R)-dithiolan-3-yl]pentanoyl]-2,7-diazaspiro[4.5]decan-3-one?
The InChIKey is MFWKADQPRBLIQI-CZUORRHYSA-N. The full InChI is InChI=1S/C16H26N2O2S2/c19-14-10-16(11-17-14)7-3-8-18(12-16)15(20)5-2-1-4-13-6-9-21-22-13/h13H,1-12H2,(H,17,19)/t13-,16-/m1/s1.
What are the key properties of (5R)-7-[5-[(3R)-dithiolan-3-yl]pentanoyl]-2,7-diazaspiro[4.5]decan-3-one?
(5R)-7-[5-[(3R)-dithiolan-3-yl]pentanoyl]-2,7-diazaspiro[4.5]decan-3-one has a molecular weight of 342.53 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-[5-[(3R)-dithiolan-3-yl]pentanoyl]-2,7-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 99812163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).