5-(1,3-benzodioxol-5-yl)-N-[3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]propyl]-1,3-thiazol-2-amine

C22H23N3O2S — CID 143508719

IUPAC5-(1,3-benzodioxol-5-yl)-N-[3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]propyl]-1,3-thiazol-2-amine
SMILESC=Cc1[nH]cc(CCCNc2ncc(-c3ccc4c(c3)OCO4)s2)c1/C=C\C
InChIInChI=1S/C22H23N3O2S/c1-3-6-17-16(12-24-18(17)4-2)7-5-10-23-22-25-13-21(28-22)15-8-9-19-20(11-15)27-14-26-19/h3-4,6,8-9,11-13,24H,2,5,7,10,14H2,1H3,(H,23,25)/b6-3-
InChIKeyVOPXZONGIPCCLB-UTCJRWHESA-N
MW393.51 g/mol
LogP5.59
Rot. Bonds8

About 5-(1,3-benzodioxol-5-yl)-N-[3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]propyl]-1,3-thiazol-2-amine

5-(1,3-benzodioxol-5-yl)-N-[3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]propyl]-1,3-thiazol-2-amine (PubChem CID 143508719) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N-[3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]propyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-N-[3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]propyl]-1,3-thiazol-2-amine
PubChem CID143508719
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name5-(1,3-benzodioxol-5-yl)-N-[3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]propyl]-1,3-thiazol-2-amine
SMILESC=Cc1[nH]cc(CCCNc2ncc(-c3ccc4c(c3)OCO4)s2)c1/C=C\C
InChIInChI=1S/C22H23N3O2S/c1-3-6-17-16(12-24-18(17)4-2)7-5-10-23-22-25-13-21(28-22)15-8-9-19-20(11-15)27-14-26-19/h3-4,6,8-9,11-13,24H,2,5,7,10,14H2,1H3,(H,23,25)/b6-3-
InChIKeyVOPXZONGIPCCLB-UTCJRWHESA-N
XLogP5.59
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.51
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(1,3-benzodioxol-5-yl)-N-[3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]propyl]-1,3-thiazol-2-amine;ethane
CID 143508718
N-[2-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 142855861
2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbaldehyde
CID 61282299
N-ethyl-5-(7-methoxy-1,3-benzodioxol-5-yl)-1,3-thiazol-2-amine
CID 116812081
5-(1,3-benzodioxol-5-yl)-N-propan-2-ylpyrimidin-2-amine
CID 116977203
2-(1,3-benzodioxol-5-yl)-N-[2-(ethylamino)ethyl]-1,3-thiazole-5-carboxamide
CID 119506283
5-(1,3-benzodioxol-5-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrimidin-4-amine
CID 3233254
N-methyl-N'-[5-(3-methylphenyl)-1,3-thiazol-2-yl]propane-1,3-diamine
CID 90935667
formaldehyde;5-[(E)-prop-1-enyl]-1,3-benzodioxole
CID 6442051
5-(1,3-benzodioxol-5-yloxymethyl)-N-ethyl-1,3-thiazol-2-amine
CID 79775055
2-(1,3-benzodioxol-5-yl)-5-(4-octylphenyl)pyrimidine
CID 139652750
2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]ethanamine
CID 82302700

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-[3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]propyl]-1,3-thiazol-2-amine?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-[3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]propyl]-1,3-thiazol-2-amine (CID 143508719) is 5-(1,3-benzodioxol-5-yl)-N-[3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]propyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-N-[3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]propyl]-1,3-thiazol-2-amine?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-N-[3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]propyl]-1,3-thiazol-2-amine is C=Cc1[nH]cc(CCCNc2ncc(-c3ccc4c(c3)OCO4)s2)c1/C=C\C.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N-[3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]propyl]-1,3-thiazol-2-amine?
The InChIKey is VOPXZONGIPCCLB-UTCJRWHESA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-3-6-17-16(12-24-18(17)4-2)7-5-10-23-22-25-13-21(28-22)15-8-9-19-20(11-15)27-14-26-19/h3-4,6,8-9,11-13,24H,2,5,7,10,14H2,1H3,(H,23,25)/b6-3-.
What are the key properties of 5-(1,3-benzodioxol-5-yl)-N-[3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]propyl]-1,3-thiazol-2-amine?
5-(1,3-benzodioxol-5-yl)-N-[3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]propyl]-1,3-thiazol-2-amine has a molecular weight of 393.51 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-N-[3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]propyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 143508719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).