2-[2-(1-adamantyl)ethylsulfanyl]-N-prop-2-ynylpropanamide

C18H27NOS — CID 112811403

IUPAC2-[2-(1-adamantyl)ethylsulfanyl]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)SCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H27NOS/c1-3-5-19-17(20)13(2)21-6-4-18-10-14-7-15(11-18)9-16(8-14)12-18/h1,13-16H,4-12H2,2H3,(H,19,20)
InChIKeyPZNIXVRFKDNYPX-UHFFFAOYSA-N
MW305.49 g/mol
LogP3.46
Rot. Bonds6

About 2-[2-(1-adamantyl)ethylsulfanyl]-N-prop-2-ynylpropanamide

2-[2-(1-adamantyl)ethylsulfanyl]-N-prop-2-ynylpropanamide (PubChem CID 112811403) has the molecular formula C18H27NOS and a molecular weight of 305.49 g/mol. Its IUPAC name is 2-[2-(1-adamantyl)ethylsulfanyl]-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name2-[2-(1-adamantyl)ethylsulfanyl]-N-prop-2-ynylpropanamide
PubChem CID112811403
Molecular FormulaC18H27NOS
Molecular Weight305.49 g/mol
Exact Mass305.18
IUPAC Name2-[2-(1-adamantyl)ethylsulfanyl]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)SCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H27NOS/c1-3-5-19-17(20)13(2)21-6-4-18-10-14-7-15(11-18)9-16(8-14)12-18/h1,13-16H,4-12H2,2H3,(H,19,20)
InChIKeyPZNIXVRFKDNYPX-UHFFFAOYSA-N
XLogP3.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[2-(1-adamantyl)ethylsulfanyl]-N-prop-2-ynylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(1-adamantyl)ethylsulfanyl]butan-1-ol
CID 66138815
2-(1-adamantylmethylsulfanyl)propanoic acid
CID 43352472
methyl 2-[1-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanylmethyl]cyclopropyl]acetate
CID 114000219
N-[2-(1-adamantyl)ethyl]-2,2-diphenylacetamide
CID 23766189
2-iodo-N-prop-2-ynylpropanamide
CID 64789120
2-phenylsulfanyl-N-prop-2-ynylpropanamide
CID 46653085
2-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfanylpropanoic acid
CID 24704964
2-[[1-(2-methoxyethyl)cyclopropyl]methylamino]-N-prop-2-ynylpropanamide
CID 114112865
propan-2-yl 2-acetylsulfanyl-4-(1-adamantyl)butanoate
CID 161109347
N-[1-(1-adamantyl)ethyl]prop-2-yn-1-amine
CID 4724201
N-prop-2-ynyl-2-[(2,2,3,3-tetramethylcyclopropyl)amino]propanamide
CID 79358552
4-[2-(1-adamantyl)ethylsulfanyl]butan-2-amine
CID 66233949

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantyl)ethylsulfanyl]-N-prop-2-ynylpropanamide?
The IUPAC name of 2-[2-(1-adamantyl)ethylsulfanyl]-N-prop-2-ynylpropanamide (CID 112811403) is 2-[2-(1-adamantyl)ethylsulfanyl]-N-prop-2-ynylpropanamide.
What is the SMILES notation for 2-[2-(1-adamantyl)ethylsulfanyl]-N-prop-2-ynylpropanamide?
The canonical SMILES for 2-[2-(1-adamantyl)ethylsulfanyl]-N-prop-2-ynylpropanamide is C#CCNC(=O)C(C)SCCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[2-(1-adamantyl)ethylsulfanyl]-N-prop-2-ynylpropanamide?
The InChIKey is PZNIXVRFKDNYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NOS/c1-3-5-19-17(20)13(2)21-6-4-18-10-14-7-15(11-18)9-16(8-14)12-18/h1,13-16H,4-12H2,2H3,(H,19,20).
What are the key properties of 2-[2-(1-adamantyl)ethylsulfanyl]-N-prop-2-ynylpropanamide?
2-[2-(1-adamantyl)ethylsulfanyl]-N-prop-2-ynylpropanamide has a molecular weight of 305.49 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-adamantyl)ethylsulfanyl]-N-prop-2-ynylpropanamide is sourced from PubChem (CID 112811403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).