2-(1-adamantyl)-N-(3,4-dihydro-2H-thiochromen-4-yl)acetamide

C21H27NOS — CID 4785473

IUPAC2-(1-adamantyl)-N-(3,4-dihydro-2H-thiochromen-4-yl)acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NC1CCSc2ccccc21
InChIInChI=1S/C21H27NOS/c23-20(22-18-5-6-24-19-4-2-1-3-17(18)19)13-21-10-14-7-15(11-21)9-16(8-14)12-21/h1-4,14-16,18H,5-13H2,(H,22,23)
InChIKeyFGMCRFOBIIBXNG-UHFFFAOYSA-N
MW341.52 g/mol
LogP4.95
Rot. Bonds3

About 2-(1-adamantyl)-N-(3,4-dihydro-2H-thiochromen-4-yl)acetamide

2-(1-adamantyl)-N-(3,4-dihydro-2H-thiochromen-4-yl)acetamide (PubChem CID 4785473) has the molecular formula C21H27NOS and a molecular weight of 341.52 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-(3,4-dihydro-2H-thiochromen-4-yl)acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-(3,4-dihydro-2H-thiochromen-4-yl)acetamide
PubChem CID4785473
Molecular FormulaC21H27NOS
Molecular Weight341.52 g/mol
Exact Mass341.18
IUPAC Name2-(1-adamantyl)-N-(3,4-dihydro-2H-thiochromen-4-yl)acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NC1CCSc2ccccc21
InChIInChI=1S/C21H27NOS/c23-20(22-18-5-6-24-19-4-2-1-3-17(18)19)13-21-10-14-7-15(11-21)9-16(8-14)12-21/h1-4,14-16,18H,5-13H2,(H,22,23)
InChIKeyFGMCRFOBIIBXNG-UHFFFAOYSA-N
XLogP4.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.52
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-adamantyl)-N-(3,4-dihydro-2H-chromen-4-yl)acetamide
CID 18192975
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-fluorophenyl)acetamide
CID 8933642
(5R,7R)-3-chloro-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]adamantane-1-carboxamide
CID 99854312
(5R,7R)-3-chloro-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]adamantane-1-carboxamide
CID 98318255
N-(3,4-dihydro-2H-thiochromen-4-yl)-3-(propan-2-ylamino)propanamide
CID 60854166
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-(prop-2-enylamino)acetamide
CID 79285946
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-pyrrol-1-ylphenyl)acetamide
CID 39547510
2-(3,4-dihydro-2H-thiochromen-4-ylamino)acetic acid
CID 43135138
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 7678552
2-(4-chlorophenoxy)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]acetamide
CID 7678588
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-(4-fluorophenyl)sulfanylacetamide
CID 18193181
2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)cyclopentane-1-carboxamide
CID 64822346

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-(3,4-dihydro-2H-thiochromen-4-yl)acetamide?
The IUPAC name of 2-(1-adamantyl)-N-(3,4-dihydro-2H-thiochromen-4-yl)acetamide (CID 4785473) is 2-(1-adamantyl)-N-(3,4-dihydro-2H-thiochromen-4-yl)acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-(3,4-dihydro-2H-thiochromen-4-yl)acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-(3,4-dihydro-2H-thiochromen-4-yl)acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)NC1CCSc2ccccc21.
What is the InChIKey of 2-(1-adamantyl)-N-(3,4-dihydro-2H-thiochromen-4-yl)acetamide?
The InChIKey is FGMCRFOBIIBXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NOS/c23-20(22-18-5-6-24-19-4-2-1-3-17(18)19)13-21-10-14-7-15(11-21)9-16(8-14)12-21/h1-4,14-16,18H,5-13H2,(H,22,23).
What are the key properties of 2-(1-adamantyl)-N-(3,4-dihydro-2H-thiochromen-4-yl)acetamide?
2-(1-adamantyl)-N-(3,4-dihydro-2H-thiochromen-4-yl)acetamide has a molecular weight of 341.52 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-(3,4-dihydro-2H-thiochromen-4-yl)acetamide is sourced from PubChem (CID 4785473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).