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

C14H20FN3OS — CID 126534417

IUPAC(Z)-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-FLIBITNWSA-N
MW297.40 g/mol
LogP3.36
Rot. Bonds5

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

(Z)-1-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)-2-fluoroprop-2-en-1-one (PubChem CID 126534417) has the molecular formula C14H20FN3OS and a molecular weight of 297.40 g/mol. Its IUPAC name is (Z)-1-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)-2-fluoroprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)-2-fluoroprop-2-en-1-one
PubChem CID126534417
Molecular FormulaC14H20FN3OS
Molecular Weight297.40 g/mol
Exact Mass297.13
IUPAC Name(Z)-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-FLIBITNWSA-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 (Z)-1-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)-2-fluoroprop-2-en-1-one with MolForge

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Related Compounds

1-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)-2-fluoroprop-2-en-1-one
CID 154514517
N-cyclopentyl-5-[3-(dimethylamino)-2-fluoroprop-2-enyl]-4-methyl-1,3-thiazol-2-amine
CID 126534950
N-cyclopentyl-2-(cyclopropylamino)-4-methyl-1,3-thiazole-5-carboxamide
CID 45495297
2-(cyclohexylamino)-N-(3-ethoxypropyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 53365616
4-amino-N-(2-amino-2-oxoethyl)-2-(cyclobutylamino)-N-methyl-1,3-thiazole-5-carboxamide
CID 116669863
N-cyclohexyl-4-methyl-2-(methylamino)-1,3-thiazole-5-carboxamide
CID 110386309
2-(cyclopropylamino)-4-methyl-N-(2-methylpropyl)-1,3-thiazole-5-carboxamide
CID 45494389
ethyl 4-amino-2-(cyclobutylamino)-1,3-thiazole-5-carboxylate
CID 116674025
2-(cyclohexylamino)-N-[1-(4-methoxyphenyl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 53365629
methyl 4-chloro-2-(cyclohexylamino)-1,3-thiazole-5-carboxylate
CID 47257578
4-amino-2-(cyclobutylamino)-N-methyl-N-piperidin-4-yl-1,3-thiazole-5-carboxamide
CID 116663032
4-amino-2-(cyclobutylamino)-N-[3-(dimethylamino)propyl]-N-methyl-1,3-thiazole-5-carboxamide
CID 116666308

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)-2-fluoroprop-2-en-1-one?
The IUPAC name of (Z)-1-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)-2-fluoroprop-2-en-1-one (CID 126534417) is (Z)-1-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)-2-fluoroprop-2-en-1-one.
What is the SMILES notation for (Z)-1-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)-2-fluoroprop-2-en-1-one?
The canonical SMILES for (Z)-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 (Z)-1-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)-2-fluoroprop-2-en-1-one?
The InChIKey is FRAJNFLTMJLKKQ-FLIBITNWSA-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 (Z)-1-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)-2-fluoroprop-2-en-1-one?
(Z)-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 (Z)-1-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 126534417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).