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

C21H27N3O5S2 — CID 22154764

IUPAC2-(furan-3-ylmethylsulfonyl)-N-[(Z)-2-hydroxy-4-[4-(thiomorpholin-4-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide
SMILESO=C(CS(=O)(=O)Cc1ccoc1)NC/C(O)=C/Cc1cc(CN2CCSCC2)ccn1
InChIInChI=1S/C21H27N3O5S2/c25-20(12-23-21(26)16-31(27,28)15-18-4-8-29-14-18)2-1-19-11-17(3-5-22-19)13-24-6-9-30-10-7-24/h2-5,8,11,14,25H,1,6-7,9-10,12-13,15-16H2,(H,23,26)/b20-2-
InChIKeySQTIGUTWYXZNNA-HPXVKFQKSA-N
MW465.60 g/mol
LogP1.94
Rot. Bonds10

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

2-(furan-3-ylmethylsulfonyl)-N-[(Z)-2-hydroxy-4-[4-(thiomorpholin-4-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide (PubChem CID 22154764) has the molecular formula C21H27N3O5S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 2-(furan-3-ylmethylsulfonyl)-N-[(Z)-2-hydroxy-4-[4-(thiomorpholin-4-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide.

Molecular Properties

Compound Name2-(furan-3-ylmethylsulfonyl)-N-[(Z)-2-hydroxy-4-[4-(thiomorpholin-4-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide
PubChem CID22154764
Molecular FormulaC21H27N3O5S2
Molecular Weight465.60 g/mol
Exact Mass465.14
IUPAC Name2-(furan-3-ylmethylsulfonyl)-N-[(Z)-2-hydroxy-4-[4-(thiomorpholin-4-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide
SMILESO=C(CS(=O)(=O)Cc1ccoc1)NC/C(O)=C/Cc1cc(CN2CCSCC2)ccn1
InChIInChI=1S/C21H27N3O5S2/c25-20(12-23-21(26)16-31(27,28)15-18-4-8-29-14-18)2-1-19-11-17(3-5-22-19)13-24-6-9-30-10-7-24/h2-5,8,11,14,25H,1,6-7,9-10,12-13,15-16H2,(H,23,26)/b20-2-
InChIKeySQTIGUTWYXZNNA-HPXVKFQKSA-N
XLogP1.94
TPSA112.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(thiomorpholin-4-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide?
The IUPAC name of 2-(furan-3-ylmethylsulfonyl)-N-[(Z)-2-hydroxy-4-[4-(thiomorpholin-4-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide (CID 22154764) is 2-(furan-3-ylmethylsulfonyl)-N-[(Z)-2-hydroxy-4-[4-(thiomorpholin-4-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide.
What is the SMILES notation for 2-(furan-3-ylmethylsulfonyl)-N-[(Z)-2-hydroxy-4-[4-(thiomorpholin-4-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide?
The canonical SMILES for 2-(furan-3-ylmethylsulfonyl)-N-[(Z)-2-hydroxy-4-[4-(thiomorpholin-4-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide is O=C(CS(=O)(=O)Cc1ccoc1)NC/C(O)=C/Cc1cc(CN2CCSCC2)ccn1.
What is the InChIKey of 2-(furan-3-ylmethylsulfonyl)-N-[(Z)-2-hydroxy-4-[4-(thiomorpholin-4-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide?
The InChIKey is SQTIGUTWYXZNNA-HPXVKFQKSA-N. The full InChI is InChI=1S/C21H27N3O5S2/c25-20(12-23-21(26)16-31(27,28)15-18-4-8-29-14-18)2-1-19-11-17(3-5-22-19)13-24-6-9-30-10-7-24/h2-5,8,11,14,25H,1,6-7,9-10,12-13,15-16H2,(H,23,26)/b20-2-.
What are the key properties of 2-(furan-3-ylmethylsulfonyl)-N-[(Z)-2-hydroxy-4-[4-(thiomorpholin-4-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide?
2-(furan-3-ylmethylsulfonyl)-N-[(Z)-2-hydroxy-4-[4-(thiomorpholin-4-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide has a molecular weight of 465.60 g/mol, XLogP of 1.94, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-3-ylmethylsulfonyl)-N-[(Z)-2-hydroxy-4-[4-(thiomorpholin-4-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide is sourced from PubChem (CID 22154764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).