N-(2-adamantyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide

C16H23N3OS — CID 6472495

IUPACN-(2-adamantyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
SMILESCn1ccnc1SCC(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H23N3OS/c1-19-3-2-17-16(19)21-9-14(20)18-15-12-5-10-4-11(7-12)8-13(15)6-10/h2-3,10-13,15H,4-9H2,1H3,(H,18,20)
InChIKeyIAIDHDFNQZORIM-UHFFFAOYSA-N
MW305.45 g/mol
LogP2.45
Rot. Bonds4

About N-(2-adamantyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide

N-(2-adamantyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide (PubChem CID 6472495) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is N-(2-adamantyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2-adamantyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
PubChem CID6472495
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC NameN-(2-adamantyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
SMILESCn1ccnc1SCC(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H23N3OS/c1-19-3-2-17-16(19)21-9-14(20)18-15-12-5-10-4-11(7-12)8-13(15)6-10/h2-3,10-13,15H,4-9H2,1H3,(H,18,20)
InChIKeyIAIDHDFNQZORIM-UHFFFAOYSA-N
XLogP2.45
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-(2-adamantyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide (CID 6472495) is N-(2-adamantyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(2-adamantyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-(2-adamantyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide is Cn1ccnc1SCC(=O)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-(2-adamantyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The InChIKey is IAIDHDFNQZORIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-19-3-2-17-16(19)21-9-14(20)18-15-12-5-10-4-11(7-12)8-13(15)6-10/h2-3,10-13,15H,4-9H2,1H3,(H,18,20).
What are the key properties of N-(2-adamantyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide?
N-(2-adamantyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide has a molecular weight of 305.45 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 6472495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).