2-(2-aminoethylsulfanyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide

C19H30N4O2S — CID 18915901

IUPAC2-(2-aminoethylsulfanyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide
SMILESNCCSCC(=O)NC/C(O)=C/Cc1cc(CN2CCCCC2)ccn1
InChIInChI=1S/C19H30N4O2S/c20-7-11-26-15-19(25)22-13-18(24)5-4-17-12-16(6-8-21-17)14-23-9-2-1-3-10-23/h5-6,8,12,24H,1-4,7,9-11,13-15,20H2,(H,22,25)/b18-5-
InChIKeyCWSHDOXEPDYRNI-DVZOWYKESA-N
MW378.54 g/mol
LogP1.86
Rot. Bonds10

About 2-(2-aminoethylsulfanyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide

2-(2-aminoethylsulfanyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide (PubChem CID 18915901) has the molecular formula C19H30N4O2S and a molecular weight of 378.54 g/mol. Its IUPAC name is 2-(2-aminoethylsulfanyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide.

Molecular Properties

Compound Name2-(2-aminoethylsulfanyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide
PubChem CID18915901
Molecular FormulaC19H30N4O2S
Molecular Weight378.54 g/mol
Exact Mass378.21
IUPAC Name2-(2-aminoethylsulfanyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide
SMILESNCCSCC(=O)NC/C(O)=C/Cc1cc(CN2CCCCC2)ccn1
InChIInChI=1S/C19H30N4O2S/c20-7-11-26-15-19(25)22-13-18(24)5-4-17-12-16(6-8-21-17)14-23-9-2-1-3-10-23/h5-6,8,12,24H,1-4,7,9-11,13-15,20H2,(H,22,25)/b18-5-
InChIKeyCWSHDOXEPDYRNI-DVZOWYKESA-N
XLogP1.86
TPSA91.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(furan-2-ylmethylsulfanyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide
CID 19963688
2-(furan-3-ylmethylsulfonyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide
CID 22154787
(E)-1-chloro-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-en-2-ol
CID 67804565
2-(furan-2-ylmethylsulfanyl)-N-[2-hydroxy-4-[4-[(3-methylpiperidin-1-yl)methyl]-2-pyridinyl]but-2-enyl]acetamide
CID 67867190
2-(furan-3-ylmethylsulfonyl)-N-[(Z)-2-hydroxy-4-[4-(thiomorpholin-4-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide
CID 22154764
(E)-1-amino-4-[4-(thiomorpholin-4-ylmethyl)-2-pyridinyl]but-2-en-2-ol
CID 67867548
N-[(Z)-4-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-hydroxybut-2-enyl]-2-(furan-3-ylmethylsulfanyl)acetamide
CID 22154746
2-(3-hydroxypropylsulfanyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide
CID 67726286
tert-butyl N-(2-fluorosulfanylacetyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]carbamate
CID 19963698
2-[2-oxo-2-[[(Z)-4-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]ethyl]sulfanylethyl acetate
CID 67725651
2-(furan-3-ylmethylsulfanyl)-N-[2-hydroxy-4-[4-(1,2,3,6-tetrahydropyridin-2-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide
CID 70357676
3-oxo-3-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]propanoic acid
CID 139915599

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethylsulfanyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide?
The IUPAC name of 2-(2-aminoethylsulfanyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide (CID 18915901) is 2-(2-aminoethylsulfanyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide.
What is the SMILES notation for 2-(2-aminoethylsulfanyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide?
The canonical SMILES for 2-(2-aminoethylsulfanyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide is NCCSCC(=O)NC/C(O)=C/Cc1cc(CN2CCCCC2)ccn1.
What is the InChIKey of 2-(2-aminoethylsulfanyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide?
The InChIKey is CWSHDOXEPDYRNI-DVZOWYKESA-N. The full InChI is InChI=1S/C19H30N4O2S/c20-7-11-26-15-19(25)22-13-18(24)5-4-17-12-16(6-8-21-17)14-23-9-2-1-3-10-23/h5-6,8,12,24H,1-4,7,9-11,13-15,20H2,(H,22,25)/b18-5-.
What are the key properties of 2-(2-aminoethylsulfanyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide?
2-(2-aminoethylsulfanyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide has a molecular weight of 378.54 g/mol, XLogP of 1.86, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethylsulfanyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide is sourced from PubChem (CID 18915901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).