N-[4-[4-(azepan-2-ylmethyl)-2-pyridinyl]-2-hydroxybut-2-enyl]-2-(furan-3-ylmethylsulfanyl)acetamide

C23H31N3O3S — CID 67867170

IUPACN-[4-[4-(azepan-2-ylmethyl)-2-pyridinyl]-2-hydroxybut-2-enyl]-2-(furan-3-ylmethylsulfanyl)acetamide
SMILESO=C(CSCc1ccoc1)NCC(O)=CCc1cc(CC2CCCCCN2)ccn1
InChIInChI=1S/C23H31N3O3S/c27-22(14-26-23(28)17-30-16-19-8-11-29-15-19)6-5-21-13-18(7-10-25-21)12-20-4-2-1-3-9-24-20/h6-8,10-11,13,15,20,24,27H,1-5,9,12,14,16-17H2,(H,26,28)
InChIKeyHKZKSUKWPPMLDF-UHFFFAOYSA-N
MW429.59 g/mol
LogP3.78
Rot. Bonds10

About N-[4-[4-(azepan-2-ylmethyl)-2-pyridinyl]-2-hydroxybut-2-enyl]-2-(furan-3-ylmethylsulfanyl)acetamide

N-[4-[4-(azepan-2-ylmethyl)-2-pyridinyl]-2-hydroxybut-2-enyl]-2-(furan-3-ylmethylsulfanyl)acetamide (PubChem CID 67867170) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is N-[4-[4-(azepan-2-ylmethyl)-2-pyridinyl]-2-hydroxybut-2-enyl]-2-(furan-3-ylmethylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[4-[4-(azepan-2-ylmethyl)-2-pyridinyl]-2-hydroxybut-2-enyl]-2-(furan-3-ylmethylsulfanyl)acetamide
PubChem CID67867170
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC NameN-[4-[4-(azepan-2-ylmethyl)-2-pyridinyl]-2-hydroxybut-2-enyl]-2-(furan-3-ylmethylsulfanyl)acetamide
SMILESO=C(CSCc1ccoc1)NCC(O)=CCc1cc(CC2CCCCCN2)ccn1
InChIInChI=1S/C23H31N3O3S/c27-22(14-26-23(28)17-30-16-19-8-11-29-15-19)6-5-21-13-18(7-10-25-21)12-20-4-2-1-3-9-24-20/h6-8,10-11,13,15,20,24,27H,1-5,9,12,14,16-17H2,(H,26,28)
InChIKeyHKZKSUKWPPMLDF-UHFFFAOYSA-N
XLogP3.78
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 N-[4-[4-(azepan-2-ylmethyl)-2-pyridinyl]-2-hydroxybut-2-enyl]-2-(furan-3-ylmethylsulfanyl)acetamide?
The IUPAC name of N-[4-[4-(azepan-2-ylmethyl)-2-pyridinyl]-2-hydroxybut-2-enyl]-2-(furan-3-ylmethylsulfanyl)acetamide (CID 67867170) is N-[4-[4-(azepan-2-ylmethyl)-2-pyridinyl]-2-hydroxybut-2-enyl]-2-(furan-3-ylmethylsulfanyl)acetamide.
What is the SMILES notation for N-[4-[4-(azepan-2-ylmethyl)-2-pyridinyl]-2-hydroxybut-2-enyl]-2-(furan-3-ylmethylsulfanyl)acetamide?
The canonical SMILES for N-[4-[4-(azepan-2-ylmethyl)-2-pyridinyl]-2-hydroxybut-2-enyl]-2-(furan-3-ylmethylsulfanyl)acetamide is O=C(CSCc1ccoc1)NCC(O)=CCc1cc(CC2CCCCCN2)ccn1.
What is the InChIKey of N-[4-[4-(azepan-2-ylmethyl)-2-pyridinyl]-2-hydroxybut-2-enyl]-2-(furan-3-ylmethylsulfanyl)acetamide?
The InChIKey is HKZKSUKWPPMLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c27-22(14-26-23(28)17-30-16-19-8-11-29-15-19)6-5-21-13-18(7-10-25-21)12-20-4-2-1-3-9-24-20/h6-8,10-11,13,15,20,24,27H,1-5,9,12,14,16-17H2,(H,26,28).
What are the key properties of N-[4-[4-(azepan-2-ylmethyl)-2-pyridinyl]-2-hydroxybut-2-enyl]-2-(furan-3-ylmethylsulfanyl)acetamide?
N-[4-[4-(azepan-2-ylmethyl)-2-pyridinyl]-2-hydroxybut-2-enyl]-2-(furan-3-ylmethylsulfanyl)acetamide has a molecular weight of 429.59 g/mol, XLogP of 3.78, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(azepan-2-ylmethyl)-2-pyridinyl]-2-hydroxybut-2-enyl]-2-(furan-3-ylmethylsulfanyl)acetamide is sourced from PubChem (CID 67867170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).