1-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)-2-fluoroprop-2-en-1-one

C14H20FN3OS — CID 154514517

IUPAC1-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)-2-fluoroprop-2-en-1-one
SMILESCc1nc(NC2CCCC2)sc1C(=O)C(F)=CN(C)C
InChIInChI=1S/C14H20FN3OS/c1-9-13(12(19)11(15)8-18(2)3)20-14(16-9)17-10-6-4-5-7-10/h8,10H,4-7H2,1-3H3,(H,16,17)
InChIKeyFRAJNFLTMJLKKQ-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.36
Rot. Bonds5

About 1-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)-2-fluoroprop-2-en-1-one

1-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)-2-fluoroprop-2-en-1-one (PubChem CID 154514517) has the molecular formula C14H20FN3OS and a molecular weight of 297.40 g/mol. Its IUPAC name is 1-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)-2-fluoroprop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)-2-fluoroprop-2-en-1-one
PubChem CID154514517
Molecular FormulaC14H20FN3OS
Molecular Weight297.40 g/mol
Exact Mass297.13
IUPAC Name1-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)-2-fluoroprop-2-en-1-one
SMILESCc1nc(NC2CCCC2)sc1C(=O)C(F)=CN(C)C
InChIInChI=1S/C14H20FN3OS/c1-9-13(12(19)11(15)8-18(2)3)20-14(16-9)17-10-6-4-5-7-10/h8,10H,4-7H2,1-3H3,(H,16,17)
InChIKeyFRAJNFLTMJLKKQ-UHFFFAOYSA-N
XLogP3.36
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)-2-fluoroprop-2-en-1-one?
The IUPAC name of 1-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)-2-fluoroprop-2-en-1-one (CID 154514517) is 1-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)-2-fluoroprop-2-en-1-one.
What is the SMILES notation for 1-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)-2-fluoroprop-2-en-1-one?
The canonical SMILES for 1-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)-2-fluoroprop-2-en-1-one is Cc1nc(NC2CCCC2)sc1C(=O)C(F)=CN(C)C.
What is the InChIKey of 1-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)-2-fluoroprop-2-en-1-one?
The InChIKey is FRAJNFLTMJLKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3OS/c1-9-13(12(19)11(15)8-18(2)3)20-14(16-9)17-10-6-4-5-7-10/h8,10H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 1-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)-2-fluoroprop-2-en-1-one?
1-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)-2-fluoroprop-2-en-1-one has a molecular weight of 297.40 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 154514517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).