N-(2,4-dimethoxyphenyl)-5-[(3R)-dithiolan-3-yl]pentanamide

C16H23NO3S2 — CID 92826449

IUPACN-(2,4-dimethoxyphenyl)-5-[(3R)-dithiolan-3-yl]pentanamide
SMILESCOc1ccc(NC(=O)CCCC[C@@H]2CCSS2)c(OC)c1
InChIInChI=1S/C16H23NO3S2/c1-19-12-7-8-14(15(11-12)20-2)17-16(18)6-4-3-5-13-9-10-21-22-13/h7-8,11,13H,3-6,9-10H2,1-2H3,(H,17,18)/t13-/m1/s1
InChIKeyDHHVWOXDMSYKBO-CYBMUJFWSA-N
MW341.50 g/mol
LogP4.36
Rot. Bonds8

About N-(2,4-dimethoxyphenyl)-5-[(3R)-dithiolan-3-yl]pentanamide

N-(2,4-dimethoxyphenyl)-5-[(3R)-dithiolan-3-yl]pentanamide (PubChem CID 92826449) has the molecular formula C16H23NO3S2 and a molecular weight of 341.50 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-5-[(3R)-dithiolan-3-yl]pentanamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-5-[(3R)-dithiolan-3-yl]pentanamide
PubChem CID92826449
Molecular FormulaC16H23NO3S2
Molecular Weight341.50 g/mol
Exact Mass341.11
IUPAC NameN-(2,4-dimethoxyphenyl)-5-[(3R)-dithiolan-3-yl]pentanamide
SMILESCOc1ccc(NC(=O)CCCC[C@@H]2CCSS2)c(OC)c1
InChIInChI=1S/C16H23NO3S2/c1-19-12-7-8-14(15(11-12)20-2)17-16(18)6-4-3-5-13-9-10-21-22-13/h7-8,11,13H,3-6,9-10H2,1-2H3,(H,17,18)/t13-/m1/s1
InChIKeyDHHVWOXDMSYKBO-CYBMUJFWSA-N
XLogP4.36
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 54.36
H-Bond Donors ≤ 51
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

N-(2,4-dimethoxyphenyl)-5-hydroxypentanamide
CID 79019431
N-(2,4-dimethoxyphenyl)undecanamide
CID 4139645
5-(dithiolan-3-yl)-N-(4-methoxy-1,3-benzothiazol-2-yl)pentanamide
CID 24644835
3-(cyclopentylamino)-N-(2,4-dimethoxyphenyl)propanamide
CID 109013717
3-[3-(2,4-dimethoxyanilino)-3-oxopropyl]sulfanyl-N-(2,4-dimethoxyphenyl)propanamide
CID 2933269
N-(3-acetamido-4-fluorophenyl)-5-(dithiolan-3-yl)pentanamide
CID 55546012
5-[(3R)-dithiolan-3-yl]-N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)pentanamide
CID 110206472
N-(2,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)propanamide
CID 26692146
N-(2,4-dimethoxyphenyl)-3-[[(1R,2R)-2-hydroxycyclohexyl]methylamino]propanamide
CID 50969221
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 7963109
N-(6,7-dimethyl-1,4-dioxonaphthalen-2-yl)-5-[(3R)-dithiolan-3-yl]pentanamide
CID 163240759
N,N'-bis(4-methoxy-2-methylphenyl)decanediamide
CID 10836848

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-5-[(3R)-dithiolan-3-yl]pentanamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-5-[(3R)-dithiolan-3-yl]pentanamide (CID 92826449) is N-(2,4-dimethoxyphenyl)-5-[(3R)-dithiolan-3-yl]pentanamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-5-[(3R)-dithiolan-3-yl]pentanamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-5-[(3R)-dithiolan-3-yl]pentanamide is COc1ccc(NC(=O)CCCC[C@@H]2CCSS2)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-5-[(3R)-dithiolan-3-yl]pentanamide?
The InChIKey is DHHVWOXDMSYKBO-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H23NO3S2/c1-19-12-7-8-14(15(11-12)20-2)17-16(18)6-4-3-5-13-9-10-21-22-13/h7-8,11,13H,3-6,9-10H2,1-2H3,(H,17,18)/t13-/m1/s1.
What are the key properties of N-(2,4-dimethoxyphenyl)-5-[(3R)-dithiolan-3-yl]pentanamide?
N-(2,4-dimethoxyphenyl)-5-[(3R)-dithiolan-3-yl]pentanamide has a molecular weight of 341.50 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-5-[(3R)-dithiolan-3-yl]pentanamide is sourced from PubChem (CID 92826449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).