2-(furan-3-ylmethylsulfonyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide

C22H29N3O5S — CID 22154787

IUPAC2-(furan-3-ylmethylsulfonyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide
SMILESO=C(CS(=O)(=O)Cc1ccoc1)NC/C(O)=C/Cc1cc(CN2CCCCC2)ccn1
InChIInChI=1S/C22H29N3O5S/c26-21(13-24-22(27)17-31(28,29)16-19-7-11-30-15-19)5-4-20-12-18(6-8-23-20)14-25-9-2-1-3-10-25/h5-8,11-12,15,26H,1-4,9-10,13-14,16-17H2,(H,24,27)/b21-5-
InChIKeyCJPDAPGPWOQITE-SQFVCTCFSA-N
MW447.56 g/mol
LogP2.38
Rot. Bonds10

About 2-(furan-3-ylmethylsulfonyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide

2-(furan-3-ylmethylsulfonyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide (PubChem CID 22154787) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-(furan-3-ylmethylsulfonyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide.

Molecular Properties

Compound Name2-(furan-3-ylmethylsulfonyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide
PubChem CID22154787
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC Name2-(furan-3-ylmethylsulfonyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide
SMILESO=C(CS(=O)(=O)Cc1ccoc1)NC/C(O)=C/Cc1cc(CN2CCCCC2)ccn1
InChIInChI=1S/C22H29N3O5S/c26-21(13-24-22(27)17-31(28,29)16-19-7-11-30-15-19)5-4-20-12-18(6-8-23-20)14-25-9-2-1-3-10-25/h5-8,11-12,15,26H,1-4,9-10,13-14,16-17H2,(H,24,27)/b21-5-
InChIKeyCJPDAPGPWOQITE-SQFVCTCFSA-N
XLogP2.38
TPSA112.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-3-ylmethylsulfonyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide?
The IUPAC name of 2-(furan-3-ylmethylsulfonyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide (CID 22154787) is 2-(furan-3-ylmethylsulfonyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide.
What is the SMILES notation for 2-(furan-3-ylmethylsulfonyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide?
The canonical SMILES for 2-(furan-3-ylmethylsulfonyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide is O=C(CS(=O)(=O)Cc1ccoc1)NC/C(O)=C/Cc1cc(CN2CCCCC2)ccn1.
What is the InChIKey of 2-(furan-3-ylmethylsulfonyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide?
The InChIKey is CJPDAPGPWOQITE-SQFVCTCFSA-N. The full InChI is InChI=1S/C22H29N3O5S/c26-21(13-24-22(27)17-31(28,29)16-19-7-11-30-15-19)5-4-20-12-18(6-8-23-20)14-25-9-2-1-3-10-25/h5-8,11-12,15,26H,1-4,9-10,13-14,16-17H2,(H,24,27)/b21-5-.
What are the key properties of 2-(furan-3-ylmethylsulfonyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide?
2-(furan-3-ylmethylsulfonyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide has a molecular weight of 447.56 g/mol, XLogP of 2.38, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-3-ylmethylsulfonyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide is sourced from PubChem (CID 22154787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).