2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-(3-imidazol-1-ylphenyl)benzamide

C28H30N4O2S — CID 112828637

IUPAC2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-(3-imidazol-1-ylphenyl)benzamide
SMILESO=C(CSc1ccccc1C(=O)Nc1cccc(-n2ccnc2)c1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H30N4O2S/c33-26(31-28-14-19-10-20(15-28)12-21(11-19)16-28)17-35-25-7-2-1-6-24(25)27(34)30-22-4-3-5-23(13-22)32-9-8-29-18-32/h1-9,13,18-21H,10-12,14-17H2,(H,30,34)(H,31,33)
InChIKeyWMHXYNWWLKZMTM-UHFFFAOYSA-N
MW486.64 g/mol
LogP5.30
Rot. Bonds7

About 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-(3-imidazol-1-ylphenyl)benzamide

2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-(3-imidazol-1-ylphenyl)benzamide (PubChem CID 112828637) has the molecular formula C28H30N4O2S and a molecular weight of 486.64 g/mol. Its IUPAC name is 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-(3-imidazol-1-ylphenyl)benzamide.

Molecular Properties

Compound Name2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-(3-imidazol-1-ylphenyl)benzamide
PubChem CID112828637
Molecular FormulaC28H30N4O2S
Molecular Weight486.64 g/mol
Exact Mass486.21
IUPAC Name2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-(3-imidazol-1-ylphenyl)benzamide
SMILESO=C(CSc1ccccc1C(=O)Nc1cccc(-n2ccnc2)c1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H30N4O2S/c33-26(31-28-14-19-10-20(15-28)12-21(11-19)16-28)17-35-25-7-2-1-6-24(25)27(34)30-22-4-3-5-23(13-22)32-9-8-29-18-32/h1-9,13,18-21H,10-12,14-17H2,(H,30,34)(H,31,33)
InChIKeyWMHXYNWWLKZMTM-UHFFFAOYSA-N
XLogP5.30
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.64
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-(3-imidazol-1-ylphenyl)benzamide?
The IUPAC name of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-(3-imidazol-1-ylphenyl)benzamide (CID 112828637) is 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-(3-imidazol-1-ylphenyl)benzamide.
What is the SMILES notation for 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-(3-imidazol-1-ylphenyl)benzamide?
The canonical SMILES for 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-(3-imidazol-1-ylphenyl)benzamide is O=C(CSc1ccccc1C(=O)Nc1cccc(-n2ccnc2)c1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-(3-imidazol-1-ylphenyl)benzamide?
The InChIKey is WMHXYNWWLKZMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2S/c33-26(31-28-14-19-10-20(15-28)12-21(11-19)16-28)17-35-25-7-2-1-6-24(25)27(34)30-22-4-3-5-23(13-22)32-9-8-29-18-32/h1-9,13,18-21H,10-12,14-17H2,(H,30,34)(H,31,33).
What are the key properties of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-(3-imidazol-1-ylphenyl)benzamide?
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-(3-imidazol-1-ylphenyl)benzamide has a molecular weight of 486.64 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-(3-imidazol-1-ylphenyl)benzamide is sourced from PubChem (CID 112828637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).