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

C14H20FN3OS — CID 135286397

IUPAC(E)-1-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)-2-fluoroprop-2-en-1-one
SMILESCc1nc(NC2CCCC2)sc1C(=O)/C(F)=C\N(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)/b11-8+
InChIKeyFRAJNFLTMJLKKQ-DHZHZOJOSA-N
MW297.40 g/mol
LogP3.36
Rot. Bonds5

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

(E)-1-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)-2-fluoroprop-2-en-1-one (PubChem CID 135286397) has the molecular formula C14H20FN3OS and a molecular weight of 297.40 g/mol. Its IUPAC name is (E)-1-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)-2-fluoroprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)-2-fluoroprop-2-en-1-one
PubChem CID135286397
Molecular FormulaC14H20FN3OS
Molecular Weight297.40 g/mol
Exact Mass297.13
IUPAC Name(E)-1-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)-2-fluoroprop-2-en-1-one
SMILESCc1nc(NC2CCCC2)sc1C(=O)/C(F)=C\N(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)/b11-8+
InChIKeyFRAJNFLTMJLKKQ-DHZHZOJOSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)-2-fluoroprop-2-en-1-one?
The IUPAC name of (E)-1-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)-2-fluoroprop-2-en-1-one (CID 135286397) is (E)-1-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)-2-fluoroprop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)-2-fluoroprop-2-en-1-one?
The canonical SMILES for (E)-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)=C\N(C)C.
What is the InChIKey of (E)-1-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)-2-fluoroprop-2-en-1-one?
The InChIKey is FRAJNFLTMJLKKQ-DHZHZOJOSA-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)/b11-8+.
What are the key properties of (E)-1-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)-2-fluoroprop-2-en-1-one?
(E)-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 (E)-1-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 135286397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).