N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-5-(dithiolan-3-yl)pentanamide

C21H30N2O3S2 — CID 142724857

IUPACN-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-5-(dithiolan-3-yl)pentanamide
SMILESO=C(CCCCC1CCSS1)NC1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H30N2O3S2/c24-21(4-2-1-3-18-9-12-27-28-18)22-17-7-10-23(11-8-17)14-16-5-6-19-20(13-16)26-15-25-19/h5-6,13,17-18H,1-4,7-12,14-15H2,(H,22,24)
InChIKeyNISIJHIPBISUFS-UHFFFAOYSA-N
MW422.62 g/mol
LogP4.21
Rot. Bonds8

About N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-5-(dithiolan-3-yl)pentanamide

N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-5-(dithiolan-3-yl)pentanamide (PubChem CID 142724857) has the molecular formula C21H30N2O3S2 and a molecular weight of 422.62 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-5-(dithiolan-3-yl)pentanamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-5-(dithiolan-3-yl)pentanamide
PubChem CID142724857
Molecular FormulaC21H30N2O3S2
Molecular Weight422.62 g/mol
Exact Mass422.17
IUPAC NameN-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-5-(dithiolan-3-yl)pentanamide
SMILESO=C(CCCCC1CCSS1)NC1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H30N2O3S2/c24-21(4-2-1-3-18-9-12-27-28-18)22-17-7-10-23(11-8-17)14-16-5-6-19-20(13-16)26-15-25-19/h5-6,13,17-18H,1-4,7-12,14-15H2,(H,22,24)
InChIKeyNISIJHIPBISUFS-UHFFFAOYSA-N
XLogP4.21
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.62
LogP ≤ 54.21
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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Related Compounds

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-(dithiolan-3-yl)pentan-1-one
CID 66571170
N-(1-benzylpiperidin-4-yl)-5-(dithiolan-3-yl)pentanamide
CID 71755098
N-(1,3-benzodioxol-5-ylmethyl)-5-[(3R)-dithiolan-3-yl]pentanamide
CID 34673752
N-(1-benzylpiperidin-4-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 9114216
2-(1,3-benzodioxol-5-yl)-N-(1-propylpiperidin-4-yl)acetamide
CID 86822757
3-(1,3-benzodioxol-5-yl)-N-(1-cyclopropylpiperidin-4-yl)propanamide
CID 43051485
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-(dithiolan-3-yl)pentanamide
CID 55527747
1-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carbaldehyde
CID 62655732
N-[1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-4-yl]-3-phenylpropanamide
CID 46456295
1-(4-benzylpiperazin-1-yl)-5-[(3R)-dithiolan-3-yl]pentan-1-one
CID 96558420
5-(dithiolan-3-yl)-N-[1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]pentanamide
CID 121019495
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-hydroxy-4-oxochromene-2-carboxamide
CID 11974129

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-5-(dithiolan-3-yl)pentanamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-5-(dithiolan-3-yl)pentanamide (CID 142724857) is N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-5-(dithiolan-3-yl)pentanamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-5-(dithiolan-3-yl)pentanamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-5-(dithiolan-3-yl)pentanamide is O=C(CCCCC1CCSS1)NC1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-5-(dithiolan-3-yl)pentanamide?
The InChIKey is NISIJHIPBISUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3S2/c24-21(4-2-1-3-18-9-12-27-28-18)22-17-7-10-23(11-8-17)14-16-5-6-19-20(13-16)26-15-25-19/h5-6,13,17-18H,1-4,7-12,14-15H2,(H,22,24).
What are the key properties of N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-5-(dithiolan-3-yl)pentanamide?
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-5-(dithiolan-3-yl)pentanamide has a molecular weight of 422.62 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-5-(dithiolan-3-yl)pentanamide is sourced from PubChem (CID 142724857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).