5-(dithiolan-3-yl)-N-[1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]pentanamide

C21H32N4OS2 — CID 121019495

IUPAC5-(dithiolan-3-yl)-N-[1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]pentanamide
SMILESO=C(CCCCC1CCSS1)NC1CCN(c2ncnc3c2CCCC3)CC1
InChIInChI=1S/C21H32N4OS2/c26-20(8-4-1-5-17-11-14-27-28-17)24-16-9-12-25(13-10-16)21-18-6-2-3-7-19(18)22-15-23-21/h15-17H,1-14H2,(H,24,26)
InChIKeyVHZCAPYHKHCWQS-UHFFFAOYSA-N
MW420.65 g/mol
LogP4.15
Rot. Bonds7

About 5-(dithiolan-3-yl)-N-[1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]pentanamide

5-(dithiolan-3-yl)-N-[1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]pentanamide (PubChem CID 121019495) has the molecular formula C21H32N4OS2 and a molecular weight of 420.65 g/mol. Its IUPAC name is 5-(dithiolan-3-yl)-N-[1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]pentanamide.

Molecular Properties

Compound Name5-(dithiolan-3-yl)-N-[1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]pentanamide
PubChem CID121019495
Molecular FormulaC21H32N4OS2
Molecular Weight420.65 g/mol
Exact Mass420.20
IUPAC Name5-(dithiolan-3-yl)-N-[1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]pentanamide
SMILESO=C(CCCCC1CCSS1)NC1CCN(c2ncnc3c2CCCC3)CC1
InChIInChI=1S/C21H32N4OS2/c26-20(8-4-1-5-17-11-14-27-28-17)24-16-9-12-25(13-10-16)21-18-6-2-3-7-19(18)22-15-23-21/h15-17H,1-14H2,(H,24,26)
InChIKeyVHZCAPYHKHCWQS-UHFFFAOYSA-N
XLogP4.15
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.65
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-(dithiolan-3-yl)-N-[1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]pentanamide?
The IUPAC name of 5-(dithiolan-3-yl)-N-[1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]pentanamide (CID 121019495) is 5-(dithiolan-3-yl)-N-[1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]pentanamide.
What is the SMILES notation for 5-(dithiolan-3-yl)-N-[1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]pentanamide?
The canonical SMILES for 5-(dithiolan-3-yl)-N-[1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]pentanamide is O=C(CCCCC1CCSS1)NC1CCN(c2ncnc3c2CCCC3)CC1.
What is the InChIKey of 5-(dithiolan-3-yl)-N-[1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]pentanamide?
The InChIKey is VHZCAPYHKHCWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4OS2/c26-20(8-4-1-5-17-11-14-27-28-17)24-16-9-12-25(13-10-16)21-18-6-2-3-7-19(18)22-15-23-21/h15-17H,1-14H2,(H,24,26).
What are the key properties of 5-(dithiolan-3-yl)-N-[1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]pentanamide?
5-(dithiolan-3-yl)-N-[1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]pentanamide has a molecular weight of 420.65 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dithiolan-3-yl)-N-[1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]pentanamide is sourced from PubChem (CID 121019495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).