9-[2-(cyclopropylmethylsulfanyl)acetyl]-2-(3-imidazol-1-ylpropyl)-2,9-diazaspiro[5.5]undecan-3-one

C21H32N4O2S — CID 72868854

IUPAC9-[2-(cyclopropylmethylsulfanyl)acetyl]-2-(3-imidazol-1-ylpropyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESO=C(CSCC1CC1)N1CCC2(CCC(=O)N(CCCn3ccnc3)C2)CC1
InChIInChI=1S/C21H32N4O2S/c26-19-4-5-21(16-25(19)10-1-9-23-13-8-22-17-23)6-11-24(12-7-21)20(27)15-28-14-18-2-3-18/h8,13,17-18H,1-7,9-12,14-16H2
InChIKeyVWNDIDDQIMVIRR-UHFFFAOYSA-N
MW404.58 g/mol
LogP2.65
Rot. Bonds8

About 9-[2-(cyclopropylmethylsulfanyl)acetyl]-2-(3-imidazol-1-ylpropyl)-2,9-diazaspiro[5.5]undecan-3-one

9-[2-(cyclopropylmethylsulfanyl)acetyl]-2-(3-imidazol-1-ylpropyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72868854) has the molecular formula C21H32N4O2S and a molecular weight of 404.58 g/mol. Its IUPAC name is 9-[2-(cyclopropylmethylsulfanyl)acetyl]-2-(3-imidazol-1-ylpropyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[2-(cyclopropylmethylsulfanyl)acetyl]-2-(3-imidazol-1-ylpropyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID72868854
Molecular FormulaC21H32N4O2S
Molecular Weight404.58 g/mol
Exact Mass404.22
IUPAC Name9-[2-(cyclopropylmethylsulfanyl)acetyl]-2-(3-imidazol-1-ylpropyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESO=C(CSCC1CC1)N1CCC2(CCC(=O)N(CCCn3ccnc3)C2)CC1
InChIInChI=1S/C21H32N4O2S/c26-19-4-5-21(16-25(19)10-1-9-23-13-8-22-17-23)6-11-24(12-7-21)20(27)15-28-14-18-2-3-18/h8,13,17-18H,1-7,9-12,14-16H2
InChIKeyVWNDIDDQIMVIRR-UHFFFAOYSA-N
XLogP2.65
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(cyclopropylmethylsulfanyl)acetyl]-2-(3-imidazol-1-ylpropyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[2-(cyclopropylmethylsulfanyl)acetyl]-2-(3-imidazol-1-ylpropyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 72868854) is 9-[2-(cyclopropylmethylsulfanyl)acetyl]-2-(3-imidazol-1-ylpropyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[2-(cyclopropylmethylsulfanyl)acetyl]-2-(3-imidazol-1-ylpropyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[2-(cyclopropylmethylsulfanyl)acetyl]-2-(3-imidazol-1-ylpropyl)-2,9-diazaspiro[5.5]undecan-3-one is O=C(CSCC1CC1)N1CCC2(CCC(=O)N(CCCn3ccnc3)C2)CC1.
What is the InChIKey of 9-[2-(cyclopropylmethylsulfanyl)acetyl]-2-(3-imidazol-1-ylpropyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is VWNDIDDQIMVIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2S/c26-19-4-5-21(16-25(19)10-1-9-23-13-8-22-17-23)6-11-24(12-7-21)20(27)15-28-14-18-2-3-18/h8,13,17-18H,1-7,9-12,14-16H2.
What are the key properties of 9-[2-(cyclopropylmethylsulfanyl)acetyl]-2-(3-imidazol-1-ylpropyl)-2,9-diazaspiro[5.5]undecan-3-one?
9-[2-(cyclopropylmethylsulfanyl)acetyl]-2-(3-imidazol-1-ylpropyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 404.58 g/mol, XLogP of 2.65, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(cyclopropylmethylsulfanyl)acetyl]-2-(3-imidazol-1-ylpropyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72868854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).