N-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl]-N-phenyladamantane-1-carboxamide

C22H27NO3S — CID 4686994

IUPACN-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl]-N-phenyladamantane-1-carboxamide
SMILESO=C(N(CC1=CCS(=O)(=O)C1)c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H27NO3S/c24-21(22-11-17-8-18(12-22)10-19(9-17)13-22)23(20-4-2-1-3-5-20)14-16-6-7-27(25,26)15-16/h1-6,17-19H,7-15H2
InChIKeyPJCAHCDSQFPJSM-UHFFFAOYSA-N
MW385.53 g/mol
LogP3.59
Rot. Bonds4

About N-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl]-N-phenyladamantane-1-carboxamide

N-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl]-N-phenyladamantane-1-carboxamide (PubChem CID 4686994) has the molecular formula C22H27NO3S and a molecular weight of 385.53 g/mol. Its IUPAC name is N-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl]-N-phenyladamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl]-N-phenyladamantane-1-carboxamide
PubChem CID4686994
Molecular FormulaC22H27NO3S
Molecular Weight385.53 g/mol
Exact Mass385.17
IUPAC NameN-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl]-N-phenyladamantane-1-carboxamide
SMILESO=C(N(CC1=CCS(=O)(=O)C1)c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H27NO3S/c24-21(22-11-17-8-18(12-22)10-19(9-17)13-22)23(20-4-2-1-3-5-20)14-16-6-7-27(25,26)15-16/h1-6,17-19H,7-15H2
InChIKeyPJCAHCDSQFPJSM-UHFFFAOYSA-N
XLogP3.59
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl]-N-phenyladamantane-1-carboxamide?
The IUPAC name of N-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl]-N-phenyladamantane-1-carboxamide (CID 4686994) is N-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl]-N-phenyladamantane-1-carboxamide.
What is the SMILES notation for N-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl]-N-phenyladamantane-1-carboxamide?
The canonical SMILES for N-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl]-N-phenyladamantane-1-carboxamide is O=C(N(CC1=CCS(=O)(=O)C1)c1ccccc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl]-N-phenyladamantane-1-carboxamide?
The InChIKey is PJCAHCDSQFPJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3S/c24-21(22-11-17-8-18(12-22)10-19(9-17)13-22)23(20-4-2-1-3-5-20)14-16-6-7-27(25,26)15-16/h1-6,17-19H,7-15H2.
What are the key properties of N-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl]-N-phenyladamantane-1-carboxamide?
N-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl]-N-phenyladamantane-1-carboxamide has a molecular weight of 385.53 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl]-N-phenyladamantane-1-carboxamide is sourced from PubChem (CID 4686994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).