(Z)-4-[4-[(dimethylamino)methyl]-2-pyridinyl]-1-[4-(furan-2-ylmethylsulfinyl)-2H-azet-1-yl]but-2-en-2-ol

C20H25N3O3S — CID 70422769

IUPAC(Z)-4-[4-[(dimethylamino)methyl]-2-pyridinyl]-1-[4-(furan-2-ylmethylsulfinyl)-2H-azet-1-yl]but-2-en-2-ol
SMILESCN(C)Cc1ccnc(C/C=C(\O)CN2CC=C2S(=O)Cc2ccco2)c1
InChIInChI=1S/C20H25N3O3S/c1-22(2)13-16-7-9-21-17(12-16)5-6-18(24)14-23-10-8-20(23)27(25)15-19-4-3-11-26-19/h3-4,6-9,11-12,24H,5,10,13-15H2,1-2H3/b18-6-
InChIKeyBIBGNNCCNAVFMP-FXBPXSCXSA-N
MW387.51 g/mol
LogP2.83
Rot. Bonds9

About (Z)-4-[4-[(dimethylamino)methyl]-2-pyridinyl]-1-[4-(furan-2-ylmethylsulfinyl)-2H-azet-1-yl]but-2-en-2-ol

(Z)-4-[4-[(dimethylamino)methyl]-2-pyridinyl]-1-[4-(furan-2-ylmethylsulfinyl)-2H-azet-1-yl]but-2-en-2-ol (PubChem CID 70422769) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is (Z)-4-[4-[(dimethylamino)methyl]-2-pyridinyl]-1-[4-(furan-2-ylmethylsulfinyl)-2H-azet-1-yl]but-2-en-2-ol.

Molecular Properties

Compound Name(Z)-4-[4-[(dimethylamino)methyl]-2-pyridinyl]-1-[4-(furan-2-ylmethylsulfinyl)-2H-azet-1-yl]but-2-en-2-ol
PubChem CID70422769
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name(Z)-4-[4-[(dimethylamino)methyl]-2-pyridinyl]-1-[4-(furan-2-ylmethylsulfinyl)-2H-azet-1-yl]but-2-en-2-ol
SMILESCN(C)Cc1ccnc(C/C=C(\O)CN2CC=C2S(=O)Cc2ccco2)c1
InChIInChI=1S/C20H25N3O3S/c1-22(2)13-16-7-9-21-17(12-16)5-6-18(24)14-23-10-8-20(23)27(25)15-19-4-3-11-26-19/h3-4,6-9,11-12,24H,5,10,13-15H2,1-2H3/b18-6-
InChIKeyBIBGNNCCNAVFMP-FXBPXSCXSA-N
XLogP2.83
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(furan-2-ylmethyl)-1-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]urea
CID 51084308
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CID 71984561
(Z)-4-[furan-2-ylmethyl(methyl)amino]-4-oxobut-2-enoic acid
CID 91989672
(E)-4-[furan-2-ylmethyl(methyl)amino]-4-oxobut-2-enoic acid
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N-(furan-2-ylmethyl)-2-methyl-N-(pyridin-2-ylmethyl)propanamide
CID 4085276
4-(dimethylamino)-1-(furan-2-ylmethyl)piperidine-4-carboxylic acid
CID 117011999
N-(furan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-3-(1,2,4-triazol-4-yl)benzamide
CID 70763383
(E)-1-amino-4-[4-(thiomorpholin-4-ylmethyl)-2-pyridinyl]but-2-en-2-ol
CID 67867548
(Z)-N-(furan-2-ylmethyl)-N,2-dimethylpent-2-enamide
CID 51077874
2-(4-benzylpiperazin-1-yl)-N-(furan-2-ylmethyl)-N-methylacetamide
CID 78787266
5-amino-2-[ethyl(furan-2-ylmethyl)amino]pyridine-4-carboxylic acid
CID 114090156

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[4-[(dimethylamino)methyl]-2-pyridinyl]-1-[4-(furan-2-ylmethylsulfinyl)-2H-azet-1-yl]but-2-en-2-ol?
The IUPAC name of (Z)-4-[4-[(dimethylamino)methyl]-2-pyridinyl]-1-[4-(furan-2-ylmethylsulfinyl)-2H-azet-1-yl]but-2-en-2-ol (CID 70422769) is (Z)-4-[4-[(dimethylamino)methyl]-2-pyridinyl]-1-[4-(furan-2-ylmethylsulfinyl)-2H-azet-1-yl]but-2-en-2-ol.
What is the SMILES notation for (Z)-4-[4-[(dimethylamino)methyl]-2-pyridinyl]-1-[4-(furan-2-ylmethylsulfinyl)-2H-azet-1-yl]but-2-en-2-ol?
The canonical SMILES for (Z)-4-[4-[(dimethylamino)methyl]-2-pyridinyl]-1-[4-(furan-2-ylmethylsulfinyl)-2H-azet-1-yl]but-2-en-2-ol is CN(C)Cc1ccnc(C/C=C(\O)CN2CC=C2S(=O)Cc2ccco2)c1.
What is the InChIKey of (Z)-4-[4-[(dimethylamino)methyl]-2-pyridinyl]-1-[4-(furan-2-ylmethylsulfinyl)-2H-azet-1-yl]but-2-en-2-ol?
The InChIKey is BIBGNNCCNAVFMP-FXBPXSCXSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-22(2)13-16-7-9-21-17(12-16)5-6-18(24)14-23-10-8-20(23)27(25)15-19-4-3-11-26-19/h3-4,6-9,11-12,24H,5,10,13-15H2,1-2H3/b18-6-.
What are the key properties of (Z)-4-[4-[(dimethylamino)methyl]-2-pyridinyl]-1-[4-(furan-2-ylmethylsulfinyl)-2H-azet-1-yl]but-2-en-2-ol?
(Z)-4-[4-[(dimethylamino)methyl]-2-pyridinyl]-1-[4-(furan-2-ylmethylsulfinyl)-2H-azet-1-yl]but-2-en-2-ol has a molecular weight of 387.51 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[4-[(dimethylamino)methyl]-2-pyridinyl]-1-[4-(furan-2-ylmethylsulfinyl)-2H-azet-1-yl]but-2-en-2-ol is sourced from PubChem (CID 70422769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).