N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-(methylaminomethyl)furan-3-carboxamide;4-methoxy-2,6-dimethylbenzenethiol

C27H34N4O3S — CID 143943711

IUPACN-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-(methylaminomethyl)furan-3-carboxamide;4-methoxy-2,6-dimethylbenzenethiol
SMILESCNCc1cc(C(=O)NCCc2ccc(C3=NCCN3)cc2)co1.COc1cc(C)c(S)c(C)c1
InChIInChI=1S/C18H22N4O2.C9H12OS/c1-19-11-16-10-15(12-24-16)18(23)22-7-6-13-2-4-14(5-3-13)17-20-8-9-21-17;1-6-4-8(10-3)5-7(2)9(6)11/h2-5,10,12,19H,6-9,11H2,1H3,(H,20,21)(H,22,23);4-5,11H,1-3H3
InChIKeyIYONVCGUKQRFFP-UHFFFAOYSA-N
MW494.66 g/mol
LogP3.92
Rot. Bonds8

About N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-(methylaminomethyl)furan-3-carboxamide;4-methoxy-2,6-dimethylbenzenethiol

N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-(methylaminomethyl)furan-3-carboxamide;4-methoxy-2,6-dimethylbenzenethiol (PubChem CID 143943711) has the molecular formula C27H34N4O3S and a molecular weight of 494.66 g/mol. Its IUPAC name is N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-(methylaminomethyl)furan-3-carboxamide;4-methoxy-2,6-dimethylbenzenethiol.

Molecular Properties

Compound NameN-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-(methylaminomethyl)furan-3-carboxamide;4-methoxy-2,6-dimethylbenzenethiol
PubChem CID143943711
Molecular FormulaC27H34N4O3S
Molecular Weight494.66 g/mol
Exact Mass494.24
IUPAC NameN-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-(methylaminomethyl)furan-3-carboxamide;4-methoxy-2,6-dimethylbenzenethiol
SMILESCNCc1cc(C(=O)NCCc2ccc(C3=NCCN3)cc2)co1.COc1cc(C)c(S)c(C)c1
InChIInChI=1S/C18H22N4O2.C9H12OS/c1-19-11-16-10-15(12-24-16)18(23)22-7-6-13-2-4-14(5-3-13)17-20-8-9-21-17;1-6-4-8(10-3)5-7(2)9(6)11/h2-5,10,12,19H,6-9,11H2,1H3,(H,20,21)(H,22,23);4-5,11H,1-3H3
InChIKeyIYONVCGUKQRFFP-UHFFFAOYSA-N
XLogP3.92
TPSA87.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.66
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-(methylaminomethyl)furan-3-carboxamide;4-methoxy-2,6-dimethylbenzenethiol?
The IUPAC name of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-(methylaminomethyl)furan-3-carboxamide;4-methoxy-2,6-dimethylbenzenethiol (CID 143943711) is N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-(methylaminomethyl)furan-3-carboxamide;4-methoxy-2,6-dimethylbenzenethiol.
What is the SMILES notation for N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-(methylaminomethyl)furan-3-carboxamide;4-methoxy-2,6-dimethylbenzenethiol?
The canonical SMILES for N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-(methylaminomethyl)furan-3-carboxamide;4-methoxy-2,6-dimethylbenzenethiol is CNCc1cc(C(=O)NCCc2ccc(C3=NCCN3)cc2)co1.COc1cc(C)c(S)c(C)c1.
What is the InChIKey of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-(methylaminomethyl)furan-3-carboxamide;4-methoxy-2,6-dimethylbenzenethiol?
The InChIKey is IYONVCGUKQRFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2.C9H12OS/c1-19-11-16-10-15(12-24-16)18(23)22-7-6-13-2-4-14(5-3-13)17-20-8-9-21-17;1-6-4-8(10-3)5-7(2)9(6)11/h2-5,10,12,19H,6-9,11H2,1H3,(H,20,21)(H,22,23);4-5,11H,1-3H3.
What are the key properties of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-(methylaminomethyl)furan-3-carboxamide;4-methoxy-2,6-dimethylbenzenethiol?
N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-(methylaminomethyl)furan-3-carboxamide;4-methoxy-2,6-dimethylbenzenethiol has a molecular weight of 494.66 g/mol, XLogP of 3.92, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-(methylaminomethyl)furan-3-carboxamide;4-methoxy-2,6-dimethylbenzenethiol is sourced from PubChem (CID 143943711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).