N-[5-(2-fluoro-3-pyridinyl)-3-(2-methoxyethyl)-1,3-thiazol-2-ylidene]adamantane-1-carboxamide

C22H26FN3O2S — CID 24890078

IUPACN-[5-(2-fluoro-3-pyridinyl)-3-(2-methoxyethyl)-1,3-thiazol-2-ylidene]adamantane-1-carboxamide
SMILESCOCCn1cc(-c2cccnc2F)s/c1=N/C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H26FN3O2S/c1-28-6-5-26-13-18(17-3-2-4-24-19(17)23)29-21(26)25-20(27)22-10-14-7-15(11-22)9-16(8-14)12-22/h2-4,13-16H,5-12H2,1H3/b25-21+
InChIKeyYXWGRGSSCHLWNV-NJNXFGOHSA-N
MW415.53 g/mol
LogP4.04
Rot. Bonds5

About N-[5-(2-fluoro-3-pyridinyl)-3-(2-methoxyethyl)-1,3-thiazol-2-ylidene]adamantane-1-carboxamide

N-[5-(2-fluoro-3-pyridinyl)-3-(2-methoxyethyl)-1,3-thiazol-2-ylidene]adamantane-1-carboxamide (PubChem CID 24890078) has the molecular formula C22H26FN3O2S and a molecular weight of 415.53 g/mol. Its IUPAC name is N-[5-(2-fluoro-3-pyridinyl)-3-(2-methoxyethyl)-1,3-thiazol-2-ylidene]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[5-(2-fluoro-3-pyridinyl)-3-(2-methoxyethyl)-1,3-thiazol-2-ylidene]adamantane-1-carboxamide
PubChem CID24890078
Molecular FormulaC22H26FN3O2S
Molecular Weight415.53 g/mol
Exact Mass415.17
IUPAC NameN-[5-(2-fluoro-3-pyridinyl)-3-(2-methoxyethyl)-1,3-thiazol-2-ylidene]adamantane-1-carboxamide
SMILESCOCCn1cc(-c2cccnc2F)s/c1=N/C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H26FN3O2S/c1-28-6-5-26-13-18(17-3-2-4-24-19(17)23)29-21(26)25-20(27)22-10-14-7-15(11-22)9-16(8-14)12-22/h2-4,13-16H,5-12H2,1H3/b25-21+
InChIKeyYXWGRGSSCHLWNV-NJNXFGOHSA-N
XLogP4.04
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-fluoro-3-pyridinyl)-3-(2-methoxyethyl)-1,3-thiazol-2-ylidene]adamantane-1-carboxamide?
The IUPAC name of N-[5-(2-fluoro-3-pyridinyl)-3-(2-methoxyethyl)-1,3-thiazol-2-ylidene]adamantane-1-carboxamide (CID 24890078) is N-[5-(2-fluoro-3-pyridinyl)-3-(2-methoxyethyl)-1,3-thiazol-2-ylidene]adamantane-1-carboxamide.
What is the SMILES notation for N-[5-(2-fluoro-3-pyridinyl)-3-(2-methoxyethyl)-1,3-thiazol-2-ylidene]adamantane-1-carboxamide?
The canonical SMILES for N-[5-(2-fluoro-3-pyridinyl)-3-(2-methoxyethyl)-1,3-thiazol-2-ylidene]adamantane-1-carboxamide is COCCn1cc(-c2cccnc2F)s/c1=N/C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[5-(2-fluoro-3-pyridinyl)-3-(2-methoxyethyl)-1,3-thiazol-2-ylidene]adamantane-1-carboxamide?
The InChIKey is YXWGRGSSCHLWNV-NJNXFGOHSA-N. The full InChI is InChI=1S/C22H26FN3O2S/c1-28-6-5-26-13-18(17-3-2-4-24-19(17)23)29-21(26)25-20(27)22-10-14-7-15(11-22)9-16(8-14)12-22/h2-4,13-16H,5-12H2,1H3/b25-21+.
What are the key properties of N-[5-(2-fluoro-3-pyridinyl)-3-(2-methoxyethyl)-1,3-thiazol-2-ylidene]adamantane-1-carboxamide?
N-[5-(2-fluoro-3-pyridinyl)-3-(2-methoxyethyl)-1,3-thiazol-2-ylidene]adamantane-1-carboxamide has a molecular weight of 415.53 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-fluoro-3-pyridinyl)-3-(2-methoxyethyl)-1,3-thiazol-2-ylidene]adamantane-1-carboxamide is sourced from PubChem (CID 24890078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).