N-[3-(azepan-1-yl)propyl]-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxamide

C24H30N4O4S — CID 55336592

IUPACN-[3-(azepan-1-yl)propyl]-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxamide
SMILESO=C(CSc1ncccc1C(=O)NCCCN1CCCCCC1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C24H30N4O4S/c29-22(27-18-8-9-20-21(15-18)32-17-31-20)16-33-24-19(7-5-10-26-24)23(30)25-11-6-14-28-12-3-1-2-4-13-28/h5,7-10,15H,1-4,6,11-14,16-17H2,(H,25,30)(H,27,29)
InChIKeyXORTXHMFEVFICH-UHFFFAOYSA-N
MW470.60 g/mol
LogP3.54
Rot. Bonds9

About N-[3-(azepan-1-yl)propyl]-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxamide

N-[3-(azepan-1-yl)propyl]-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxamide (PubChem CID 55336592) has the molecular formula C24H30N4O4S and a molecular weight of 470.60 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxamide
PubChem CID55336592
Molecular FormulaC24H30N4O4S
Molecular Weight470.60 g/mol
Exact Mass470.20
IUPAC NameN-[3-(azepan-1-yl)propyl]-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxamide
SMILESO=C(CSc1ncccc1C(=O)NCCCN1CCCCCC1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C24H30N4O4S/c29-22(27-18-8-9-20-21(15-18)32-17-31-20)16-33-24-19(7-5-10-26-24)23(30)25-11-6-14-28-12-3-1-2-4-13-28/h5,7-10,15H,1-4,6,11-14,16-17H2,(H,25,30)(H,27,29)
InChIKeyXORTXHMFEVFICH-UHFFFAOYSA-N
XLogP3.54
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(2-phenylethyl)pyridine-3-carboxamide
CID 55334512
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide
CID 4795088
propan-2-yl 2-[[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carbonyl]amino]acetate
CID 56550970
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[2-(3-ethynylanilino)-2-oxoethyl]pyridine-3-carboxamide
CID 55991388
methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 42965935
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[2-(1H-indol-3-yl)ethyl]pyridine-3-carboxamide
CID 17411906
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(oxan-3-yl)pyridine-3-carboxamide
CID 56559347
[2-(butylamino)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 3654559
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 2424164
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[(1R)-1-cyclopropylethyl]pyridine-3-carboxamide
CID 41131010
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[(3S)-1-benzylpyrrolidin-3-yl]pyridine-3-carboxamide
CID 26006845
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 4842158

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxamide?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxamide (CID 55336592) is N-[3-(azepan-1-yl)propyl]-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxamide?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxamide is O=C(CSc1ncccc1C(=O)NCCCN1CCCCCC1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxamide?
The InChIKey is XORTXHMFEVFICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4S/c29-22(27-18-8-9-20-21(15-18)32-17-31-20)16-33-24-19(7-5-10-26-24)23(30)25-11-6-14-28-12-3-1-2-4-13-28/h5,7-10,15H,1-4,6,11-14,16-17H2,(H,25,30)(H,27,29).
What are the key properties of N-[3-(azepan-1-yl)propyl]-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxamide?
N-[3-(azepan-1-yl)propyl]-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxamide has a molecular weight of 470.60 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxamide is sourced from PubChem (CID 55336592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).