N-[(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]adamantane-1-carboxamide;hydrobromide

C23H28BrN3OS — CID 75066072

IUPACN-[(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]adamantane-1-carboxamide;hydrobromide
SMILESBr.C=CCn1c(-c2ccccc2)csc1=NNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H27N3OS.BrH/c1-2-8-26-20(19-6-4-3-5-7-19)15-28-22(26)25-24-21(27)23-12-16-9-17(13-23)11-18(10-16)14-23;/h2-7,15-18H,1,8-14H2,(H,24,27);1H
InChIKeyCCABDZUHTMXBGJ-UHFFFAOYSA-N
MW474.47 g/mol
LogP5.13
Rot. Bonds5

About N-[(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]adamantane-1-carboxamide;hydrobromide

N-[(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]adamantane-1-carboxamide;hydrobromide (PubChem CID 75066072) has the molecular formula C23H28BrN3OS and a molecular weight of 474.47 g/mol. Its IUPAC name is N-[(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]adamantane-1-carboxamide;hydrobromide.

Molecular Properties

Compound NameN-[(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]adamantane-1-carboxamide;hydrobromide
PubChem CID75066072
Molecular FormulaC23H28BrN3OS
Molecular Weight474.47 g/mol
Exact Mass473.11
IUPAC NameN-[(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]adamantane-1-carboxamide;hydrobromide
SMILESBr.C=CCn1c(-c2ccccc2)csc1=NNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H27N3OS.BrH/c1-2-8-26-20(19-6-4-3-5-7-19)15-28-22(26)25-24-21(27)23-12-16-9-17(13-23)11-18(10-16)14-23;/h2-7,15-18H,1,8-14H2,(H,24,27);1H
InChIKeyCCABDZUHTMXBGJ-UHFFFAOYSA-N
XLogP5.13
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.47
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 N-[(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]adamantane-1-carboxamide;hydrobromide?
The IUPAC name of N-[(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]adamantane-1-carboxamide;hydrobromide (CID 75066072) is N-[(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]adamantane-1-carboxamide;hydrobromide.
What is the SMILES notation for N-[(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]adamantane-1-carboxamide;hydrobromide?
The canonical SMILES for N-[(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]adamantane-1-carboxamide;hydrobromide is Br.C=CCn1c(-c2ccccc2)csc1=NNC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]adamantane-1-carboxamide;hydrobromide?
The InChIKey is CCABDZUHTMXBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3OS.BrH/c1-2-8-26-20(19-6-4-3-5-7-19)15-28-22(26)25-24-21(27)23-12-16-9-17(13-23)11-18(10-16)14-23;/h2-7,15-18H,1,8-14H2,(H,24,27);1H.
What are the key properties of N-[(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]adamantane-1-carboxamide;hydrobromide?
N-[(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]adamantane-1-carboxamide;hydrobromide has a molecular weight of 474.47 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]adamantane-1-carboxamide;hydrobromide is sourced from PubChem (CID 75066072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).