6-(but-1-en-2-ylamino)pyridine-3-carbonitrile;3-(1-phenylethylsulfanyl)propanamide

C21H26N4OS — CID 156724227

IUPAC6-(but-1-en-2-ylamino)pyridine-3-carbonitrile;3-(1-phenylethylsulfanyl)propanamide
SMILESC=C(CC)Nc1ccc(C#N)cn1.CC(SCCC(N)=O)c1ccccc1
InChIInChI=1S/C11H15NOS.C10H11N3/c1-9(14-8-7-11(12)13)10-5-3-2-4-6-10;1-3-8(2)13-10-5-4-9(6-11)7-12-10/h2-6,9H,7-8H2,1H3,(H2,12,13);4-5,7H,2-3H2,1H3,(H,12,13)
InChIKeyQRUPSBFZVAKCNF-UHFFFAOYSA-N
MW382.53 g/mol
LogP4.65
Rot. Bonds8

About 6-(but-1-en-2-ylamino)pyridine-3-carbonitrile;3-(1-phenylethylsulfanyl)propanamide

6-(but-1-en-2-ylamino)pyridine-3-carbonitrile;3-(1-phenylethylsulfanyl)propanamide (PubChem CID 156724227) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is 6-(but-1-en-2-ylamino)pyridine-3-carbonitrile;3-(1-phenylethylsulfanyl)propanamide.

Molecular Properties

Compound Name6-(but-1-en-2-ylamino)pyridine-3-carbonitrile;3-(1-phenylethylsulfanyl)propanamide
PubChem CID156724227
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC Name6-(but-1-en-2-ylamino)pyridine-3-carbonitrile;3-(1-phenylethylsulfanyl)propanamide
SMILESC=C(CC)Nc1ccc(C#N)cn1.CC(SCCC(N)=O)c1ccccc1
InChIInChI=1S/C11H15NOS.C10H11N3/c1-9(14-8-7-11(12)13)10-5-3-2-4-6-10;1-3-8(2)13-10-5-4-9(6-11)7-12-10/h2-6,9H,7-8H2,1H3,(H2,12,13);4-5,7H,2-3H2,1H3,(H,12,13)
InChIKeyQRUPSBFZVAKCNF-UHFFFAOYSA-N
XLogP4.65
TPSA91.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(but-1-en-2-ylamino)pyridine-3-carbonitrile;3-[1-(3,4-difluorophenyl)ethoxy]propanamide
CID 156724035
6-(but-1-en-2-ylamino)pyridine-3-carbonitrile;difluoromethane;3-[(3,4-difluorophenyl)methylamino]propanamide
CID 156723908
ethyl 3-[(5-cyano-2-pyridinyl)amino]-2-phenylpropanoate
CID 133323508
N-(5-cyano-2-pyridinyl)-4-methylpentanamide
CID 55209976
N-(5-cyano-2-pyridinyl)-2-phenylacetamide
CID 62355347
2-methyl-N-[5-(2-phenylethynyl)-2-pyridinyl]butanamide
CID 151921364
N-(5-cyano-2-pyridinyl)benzamide
CID 23072953
N-(5-cyano-2-pyridinyl)-2-ethylhexanamide
CID 55063088
N-[5-(2-phenylethynyl)-2-pyridinyl]butanamide
CID 71548245
2-[1-(2-bromo-5-methoxyphenyl)cyclopropyl]oxyacetamide;6-(but-1-en-2-ylamino)pyridine-3-carbonitrile
CID 156724020
2-[(5-cyano-2-pyridinyl)amino]propanamide
CID 43402789
6-(but-1-en-2-ylamino)pyridine-3-carbonitrile;2-[1-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]cyclobutyl]oxyacetamide
CID 156724315

Frequently Asked Questions

What is the IUPAC name of 6-(but-1-en-2-ylamino)pyridine-3-carbonitrile;3-(1-phenylethylsulfanyl)propanamide?
The IUPAC name of 6-(but-1-en-2-ylamino)pyridine-3-carbonitrile;3-(1-phenylethylsulfanyl)propanamide (CID 156724227) is 6-(but-1-en-2-ylamino)pyridine-3-carbonitrile;3-(1-phenylethylsulfanyl)propanamide.
What is the SMILES notation for 6-(but-1-en-2-ylamino)pyridine-3-carbonitrile;3-(1-phenylethylsulfanyl)propanamide?
The canonical SMILES for 6-(but-1-en-2-ylamino)pyridine-3-carbonitrile;3-(1-phenylethylsulfanyl)propanamide is C=C(CC)Nc1ccc(C#N)cn1.CC(SCCC(N)=O)c1ccccc1.
What is the InChIKey of 6-(but-1-en-2-ylamino)pyridine-3-carbonitrile;3-(1-phenylethylsulfanyl)propanamide?
The InChIKey is QRUPSBFZVAKCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS.C10H11N3/c1-9(14-8-7-11(12)13)10-5-3-2-4-6-10;1-3-8(2)13-10-5-4-9(6-11)7-12-10/h2-6,9H,7-8H2,1H3,(H2,12,13);4-5,7H,2-3H2,1H3,(H,12,13).
What are the key properties of 6-(but-1-en-2-ylamino)pyridine-3-carbonitrile;3-(1-phenylethylsulfanyl)propanamide?
6-(but-1-en-2-ylamino)pyridine-3-carbonitrile;3-(1-phenylethylsulfanyl)propanamide has a molecular weight of 382.53 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(but-1-en-2-ylamino)pyridine-3-carbonitrile;3-(1-phenylethylsulfanyl)propanamide is sourced from PubChem (CID 156724227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).