(5S,7S)-3-(4-methylphenyl)-N-[(Z)-thiophen-2-ylmethylideneamino]adamantane-1-carboxamide

C23H26N2OS — CID 98125859

IUPAC(5S,7S)-3-(4-methylphenyl)-N-[(Z)-thiophen-2-ylmethylideneamino]adamantane-1-carboxamide
SMILESCc1ccc(C23C[C@@H]4C[C@H](CC(C(=O)N/N=C\c5cccs5)(C4)C2)C3)cc1
InChIInChI=1S/C23H26N2OS/c1-16-4-6-19(7-5-16)22-10-17-9-18(11-22)13-23(12-17,15-22)21(26)25-24-14-20-3-2-8-27-20/h2-8,14,17-18H,9-13,15H2,1H3,(H,25,26)/b24-14-/t17-,18-,22?,23?/m0/s1
InChIKeyJJIONWMUAWUMNI-HCOLVYRVSA-N
MW378.54 g/mol
LogP5.04
Rot. Bonds4

About (5S,7S)-3-(4-methylphenyl)-N-[(Z)-thiophen-2-ylmethylideneamino]adamantane-1-carboxamide

(5S,7S)-3-(4-methylphenyl)-N-[(Z)-thiophen-2-ylmethylideneamino]adamantane-1-carboxamide (PubChem CID 98125859) has the molecular formula C23H26N2OS and a molecular weight of 378.54 g/mol. Its IUPAC name is (5S,7S)-3-(4-methylphenyl)-N-[(Z)-thiophen-2-ylmethylideneamino]adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7S)-3-(4-methylphenyl)-N-[(Z)-thiophen-2-ylmethylideneamino]adamantane-1-carboxamide
PubChem CID98125859
Molecular FormulaC23H26N2OS
Molecular Weight378.54 g/mol
Exact Mass378.18
IUPAC Name(5S,7S)-3-(4-methylphenyl)-N-[(Z)-thiophen-2-ylmethylideneamino]adamantane-1-carboxamide
SMILESCc1ccc(C23C[C@@H]4C[C@H](CC(C(=O)N/N=C\c5cccs5)(C4)C2)C3)cc1
InChIInChI=1S/C23H26N2OS/c1-16-4-6-19(7-5-16)22-10-17-9-18(11-22)13-23(12-17,15-22)21(26)25-24-14-20-3-2-8-27-20/h2-8,14,17-18H,9-13,15H2,1H3,(H,25,26)/b24-14-/t17-,18-,22?,23?/m0/s1
InChIKeyJJIONWMUAWUMNI-HCOLVYRVSA-N
XLogP5.04
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.54
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,7S)-3-(4-methylphenyl)-N-[(Z)-thiophen-2-ylmethylideneamino]adamantane-1-carboxamide?
The IUPAC name of (5S,7S)-3-(4-methylphenyl)-N-[(Z)-thiophen-2-ylmethylideneamino]adamantane-1-carboxamide (CID 98125859) is (5S,7S)-3-(4-methylphenyl)-N-[(Z)-thiophen-2-ylmethylideneamino]adamantane-1-carboxamide.
What is the SMILES notation for (5S,7S)-3-(4-methylphenyl)-N-[(Z)-thiophen-2-ylmethylideneamino]adamantane-1-carboxamide?
The canonical SMILES for (5S,7S)-3-(4-methylphenyl)-N-[(Z)-thiophen-2-ylmethylideneamino]adamantane-1-carboxamide is Cc1ccc(C23C[C@@H]4C[C@H](CC(C(=O)N/N=C\c5cccs5)(C4)C2)C3)cc1.
What is the InChIKey of (5S,7S)-3-(4-methylphenyl)-N-[(Z)-thiophen-2-ylmethylideneamino]adamantane-1-carboxamide?
The InChIKey is JJIONWMUAWUMNI-HCOLVYRVSA-N. The full InChI is InChI=1S/C23H26N2OS/c1-16-4-6-19(7-5-16)22-10-17-9-18(11-22)13-23(12-17,15-22)21(26)25-24-14-20-3-2-8-27-20/h2-8,14,17-18H,9-13,15H2,1H3,(H,25,26)/b24-14-/t17-,18-,22?,23?/m0/s1.
What are the key properties of (5S,7S)-3-(4-methylphenyl)-N-[(Z)-thiophen-2-ylmethylideneamino]adamantane-1-carboxamide?
(5S,7S)-3-(4-methylphenyl)-N-[(Z)-thiophen-2-ylmethylideneamino]adamantane-1-carboxamide has a molecular weight of 378.54 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-3-(4-methylphenyl)-N-[(Z)-thiophen-2-ylmethylideneamino]adamantane-1-carboxamide is sourced from PubChem (CID 98125859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).