3-[2-[acetyl(cyclohexyl)amino]ethylsulfanylmethyl]-N,N-dimethyl-4-oxo-4-pyridin-3-ylbutanamide

C22H33N3O3S — CID 21340887

IUPAC3-[2-[acetyl(cyclohexyl)amino]ethylsulfanylmethyl]-N,N-dimethyl-4-oxo-4-pyridin-3-ylbutanamide
SMILESCC(=O)N(CCSCC(CC(=O)N(C)C)C(=O)c1cccnc1)C1CCCCC1
InChIInChI=1S/C22H33N3O3S/c1-17(26)25(20-9-5-4-6-10-20)12-13-29-16-19(14-21(27)24(2)3)22(28)18-8-7-11-23-15-18/h7-8,11,15,19-20H,4-6,9-10,12-14,16H2,1-3H3
InChIKeyCSCBVCNIFHUYLH-UHFFFAOYSA-N
MW419.59 g/mol
LogP3.27
Rot. Bonds10

About 3-[2-[acetyl(cyclohexyl)amino]ethylsulfanylmethyl]-N,N-dimethyl-4-oxo-4-pyridin-3-ylbutanamide

3-[2-[acetyl(cyclohexyl)amino]ethylsulfanylmethyl]-N,N-dimethyl-4-oxo-4-pyridin-3-ylbutanamide (PubChem CID 21340887) has the molecular formula C22H33N3O3S and a molecular weight of 419.59 g/mol. Its IUPAC name is 3-[2-[acetyl(cyclohexyl)amino]ethylsulfanylmethyl]-N,N-dimethyl-4-oxo-4-pyridin-3-ylbutanamide.

Molecular Properties

Compound Name3-[2-[acetyl(cyclohexyl)amino]ethylsulfanylmethyl]-N,N-dimethyl-4-oxo-4-pyridin-3-ylbutanamide
PubChem CID21340887
Molecular FormulaC22H33N3O3S
Molecular Weight419.59 g/mol
Exact Mass419.22
IUPAC Name3-[2-[acetyl(cyclohexyl)amino]ethylsulfanylmethyl]-N,N-dimethyl-4-oxo-4-pyridin-3-ylbutanamide
SMILESCC(=O)N(CCSCC(CC(=O)N(C)C)C(=O)c1cccnc1)C1CCCCC1
InChIInChI=1S/C22H33N3O3S/c1-17(26)25(20-9-5-4-6-10-20)12-13-29-16-19(14-21(27)24(2)3)22(28)18-8-7-11-23-15-18/h7-8,11,15,19-20H,4-6,9-10,12-14,16H2,1-3H3
InChIKeyCSCBVCNIFHUYLH-UHFFFAOYSA-N
XLogP3.27
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-acetamidoethylsulfanylmethyl)-N,N-dimethyl-5-oxo-4-pyridin-3-ylpent-4-enamide
CID 142066386
N-cyclohexyl-N-(2-ethylsulfanylethyl)-2-pyridin-3-ylpyrimidine-5-carboxamide
CID 74234499
N-[5-[cyclohexyl(methyl)amino]pentyl]pyridine-3-carboxamide
CID 110442853
3-[[(2R)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylmethyl]-4-oxo-4-pyridin-3-ylbutanoic acid
CID 10292464
N-(3-aminopropyl)-N-cyclohexylpyridine-3-carboxamide
CID 43319410
4-fluoro-N-[2-[4-oxo-4-piperidin-1-yl-2-(pyridine-3-carbonyl)butyl]sulfanylethyl]benzamide
CID 21340905
2-[2-[(2-cyclohexylacetyl)amino]ethylsulfanylmethyl]-4-oxo-4-pyridin-3-ylbutanoic acid
CID 139950309
N-(3-aminopropyl)-N-cyclopentylpyridine-3-carboxamide
CID 43136838
4-oxo-3-[2-(phenylcarbamoylamino)ethylsulfanylmethyl]-4-pyridin-3-ylbutanoic acid
CID 10271552
2-cyclopropyl-2-hydroxy-1-pyridin-3-ylethanone
CID 103455714
N-[2-(dicyclohexylamino)-2-oxoethyl]-N-[2-(diethylamino)ethyl]pyridine-3-carboxamide
CID 3136485
5-fluoro-N-[2-[4-oxo-4-piperidin-1-yl-2-(pyridine-3-carbonyl)butyl]sulfanylethyl]cyclohepta-1,4,6-triene-1-carboxamide
CID 142066395

Frequently Asked Questions

What is the IUPAC name of 3-[2-[acetyl(cyclohexyl)amino]ethylsulfanylmethyl]-N,N-dimethyl-4-oxo-4-pyridin-3-ylbutanamide?
The IUPAC name of 3-[2-[acetyl(cyclohexyl)amino]ethylsulfanylmethyl]-N,N-dimethyl-4-oxo-4-pyridin-3-ylbutanamide (CID 21340887) is 3-[2-[acetyl(cyclohexyl)amino]ethylsulfanylmethyl]-N,N-dimethyl-4-oxo-4-pyridin-3-ylbutanamide.
What is the SMILES notation for 3-[2-[acetyl(cyclohexyl)amino]ethylsulfanylmethyl]-N,N-dimethyl-4-oxo-4-pyridin-3-ylbutanamide?
The canonical SMILES for 3-[2-[acetyl(cyclohexyl)amino]ethylsulfanylmethyl]-N,N-dimethyl-4-oxo-4-pyridin-3-ylbutanamide is CC(=O)N(CCSCC(CC(=O)N(C)C)C(=O)c1cccnc1)C1CCCCC1.
What is the InChIKey of 3-[2-[acetyl(cyclohexyl)amino]ethylsulfanylmethyl]-N,N-dimethyl-4-oxo-4-pyridin-3-ylbutanamide?
The InChIKey is CSCBVCNIFHUYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3S/c1-17(26)25(20-9-5-4-6-10-20)12-13-29-16-19(14-21(27)24(2)3)22(28)18-8-7-11-23-15-18/h7-8,11,15,19-20H,4-6,9-10,12-14,16H2,1-3H3.
What are the key properties of 3-[2-[acetyl(cyclohexyl)amino]ethylsulfanylmethyl]-N,N-dimethyl-4-oxo-4-pyridin-3-ylbutanamide?
3-[2-[acetyl(cyclohexyl)amino]ethylsulfanylmethyl]-N,N-dimethyl-4-oxo-4-pyridin-3-ylbutanamide has a molecular weight of 419.59 g/mol, XLogP of 3.27, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[acetyl(cyclohexyl)amino]ethylsulfanylmethyl]-N,N-dimethyl-4-oxo-4-pyridin-3-ylbutanamide is sourced from PubChem (CID 21340887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).