N-[2-(1-adamantylamino)phenyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide

C26H30N4O2S — CID 52819179

IUPACN-[2-(1-adamantylamino)phenyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide
SMILESCn1ccnc1SCc1ccc(C(=O)Nc2ccccc2NC23CC4CC(CC(C4)C2)C3)o1
InChIInChI=1S/C26H30N4O2S/c1-30-9-8-27-25(30)33-16-20-6-7-23(32-20)24(31)28-21-4-2-3-5-22(21)29-26-13-17-10-18(14-26)12-19(11-17)15-26/h2-9,17-19,29H,10-16H2,1H3,(H,28,31)
InChIKeyFMSDCXXNDWGJRB-UHFFFAOYSA-N
MW462.62 g/mol
LogP5.94
Rot. Bonds7

About N-[2-(1-adamantylamino)phenyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide

N-[2-(1-adamantylamino)phenyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide (PubChem CID 52819179) has the molecular formula C26H30N4O2S and a molecular weight of 462.62 g/mol. Its IUPAC name is N-[2-(1-adamantylamino)phenyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-(1-adamantylamino)phenyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide
PubChem CID52819179
Molecular FormulaC26H30N4O2S
Molecular Weight462.62 g/mol
Exact Mass462.21
IUPAC NameN-[2-(1-adamantylamino)phenyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide
SMILESCn1ccnc1SCc1ccc(C(=O)Nc2ccccc2NC23CC4CC(CC(C4)C2)C3)o1
InChIInChI=1S/C26H30N4O2S/c1-30-9-8-27-25(30)33-16-20-6-7-23(32-20)24(31)28-21-4-2-3-5-22(21)29-26-13-17-10-18(14-26)12-19(11-17)15-26/h2-9,17-19,29H,10-16H2,1H3,(H,28,31)
InChIKeyFMSDCXXNDWGJRB-UHFFFAOYSA-N
XLogP5.94
TPSA72.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-adamantylamino)phenyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide?
The IUPAC name of N-[2-(1-adamantylamino)phenyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide (CID 52819179) is N-[2-(1-adamantylamino)phenyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-(1-adamantylamino)phenyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide?
The canonical SMILES for N-[2-(1-adamantylamino)phenyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide is Cn1ccnc1SCc1ccc(C(=O)Nc2ccccc2NC23CC4CC(CC(C4)C2)C3)o1.
What is the InChIKey of N-[2-(1-adamantylamino)phenyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide?
The InChIKey is FMSDCXXNDWGJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2S/c1-30-9-8-27-25(30)33-16-20-6-7-23(32-20)24(31)28-21-4-2-3-5-22(21)29-26-13-17-10-18(14-26)12-19(11-17)15-26/h2-9,17-19,29H,10-16H2,1H3,(H,28,31).
What are the key properties of N-[2-(1-adamantylamino)phenyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide?
N-[2-(1-adamantylamino)phenyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide has a molecular weight of 462.62 g/mol, XLogP of 5.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-adamantylamino)phenyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide is sourced from PubChem (CID 52819179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).