N-[(5-chloro-2-fluorophenyl)methyl]-2-(2-cyclohexylimino-3-cyclopropyl-1,3-thiazol-4-yl)acetamide;hydrochloride

C21H26Cl2FN3OS — CID 25122431

IUPACN-[(5-chloro-2-fluorophenyl)methyl]-2-(2-cyclohexylimino-3-cyclopropyl-1,3-thiazol-4-yl)acetamide;hydrochloride
SMILESCl.O=C(Cc1cs/c(=N\C2CCCCC2)n1C1CC1)NCc1cc(Cl)ccc1F
InChIInChI=1S/C21H25ClFN3OS.ClH/c22-15-6-9-19(23)14(10-15)12-24-20(27)11-18-13-28-21(26(18)17-7-8-17)25-16-4-2-1-3-5-16;/h6,9-10,13,16-17H,1-5,7-8,11-12H2,(H,24,27);1H/b25-21-;
InChIKeyIARRSQCHALWFBD-NBFRYIKDSA-N
MW458.43 g/mol
LogP5.19
Rot. Bonds6

About N-[(5-chloro-2-fluorophenyl)methyl]-2-(2-cyclohexylimino-3-cyclopropyl-1,3-thiazol-4-yl)acetamide;hydrochloride

N-[(5-chloro-2-fluorophenyl)methyl]-2-(2-cyclohexylimino-3-cyclopropyl-1,3-thiazol-4-yl)acetamide;hydrochloride (PubChem CID 25122431) has the molecular formula C21H26Cl2FN3OS and a molecular weight of 458.43 g/mol. Its IUPAC name is N-[(5-chloro-2-fluorophenyl)methyl]-2-(2-cyclohexylimino-3-cyclopropyl-1,3-thiazol-4-yl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-[(5-chloro-2-fluorophenyl)methyl]-2-(2-cyclohexylimino-3-cyclopropyl-1,3-thiazol-4-yl)acetamide;hydrochloride
PubChem CID25122431
Molecular FormulaC21H26Cl2FN3OS
Molecular Weight458.43 g/mol
Exact Mass457.12
IUPAC NameN-[(5-chloro-2-fluorophenyl)methyl]-2-(2-cyclohexylimino-3-cyclopropyl-1,3-thiazol-4-yl)acetamide;hydrochloride
SMILESCl.O=C(Cc1cs/c(=N\C2CCCCC2)n1C1CC1)NCc1cc(Cl)ccc1F
InChIInChI=1S/C21H25ClFN3OS.ClH/c22-15-6-9-19(23)14(10-15)12-24-20(27)11-18-13-28-21(26(18)17-7-8-17)25-16-4-2-1-3-5-16;/h6,9-10,13,16-17H,1-5,7-8,11-12H2,(H,24,27);1H/b25-21-;
InChIKeyIARRSQCHALWFBD-NBFRYIKDSA-N
XLogP5.19
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.43
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-2-{[6-(4-fluorobenzyl)-4-oxo-3,4,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl}acetamide
CID 135631367
N-(2-chlorobenzyl)-2-(2-((4-fluorobenzyl)thio)-6-oxo-1,6-dihydropyrimidin-4-yl)acetamide
CID 135885961
2-(2-((3-chlorobenzyl)thio)-6-oxo-1,6-dihydropyrimidin-4-yl)-N-(4-fluorobenzyl)acetamide
CID 135952715
2-(2-((3-chlorobenzyl)thio)-6-oxo-1,6-dihydropyrimidin-4-yl)-N-(4-fluorophenethyl)acetamide
CID 135952732
N-(4-chlorobenzyl)-2-(2-((2-fluorobenzyl)thio)-6-oxo-1,6-dihydropyrimidin-4-yl)acetamide
CID 135952779
2-(2-((3-chlorobenzyl)thio)-6-oxo-1,6-dihydropyrimidin-4-yl)-N-cyclopropylacetamide
CID 135952731
N-(2-chlorobenzyl)-2-(2-((3-chlorobenzyl)thio)-6-oxo-1,6-dihydropyrimidin-4-yl)acetamide
CID 135952735
N-(2-chlorobenzyl)-2-((4-(2-(cyclopropylamino)-2-oxoethyl)-6-oxo-1,6-dihydropyrimidin-2-yl)thio)acetamide
CID 135952902
2-(2-((3-chlorobenzyl)thio)-6-oxo-1,6-dihydropyrimidin-4-yl)-N-(1-phenylethyl)acetamide
CID 136171725
2-[7-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-methylacetamide
CID 122438507
N-[(3-chlorophenyl)methyl]-4-[(5E)-2-[(3E)-4-fluoro-2-methylidenehexa-3,5-dienyl]sulfanyl-4-methylidene-6-oxo-5-prop-2-enylidenepyrimidin-1-yl]butanamide
CID 170292485
N-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 17248514

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-2-(2-cyclohexylimino-3-cyclopropyl-1,3-thiazol-4-yl)acetamide;hydrochloride?
The IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-2-(2-cyclohexylimino-3-cyclopropyl-1,3-thiazol-4-yl)acetamide;hydrochloride (CID 25122431) is N-[(5-chloro-2-fluorophenyl)methyl]-2-(2-cyclohexylimino-3-cyclopropyl-1,3-thiazol-4-yl)acetamide;hydrochloride.
What is the SMILES notation for N-[(5-chloro-2-fluorophenyl)methyl]-2-(2-cyclohexylimino-3-cyclopropyl-1,3-thiazol-4-yl)acetamide;hydrochloride?
The canonical SMILES for N-[(5-chloro-2-fluorophenyl)methyl]-2-(2-cyclohexylimino-3-cyclopropyl-1,3-thiazol-4-yl)acetamide;hydrochloride is Cl.O=C(Cc1cs/c(=N\C2CCCCC2)n1C1CC1)NCc1cc(Cl)ccc1F.
What is the InChIKey of N-[(5-chloro-2-fluorophenyl)methyl]-2-(2-cyclohexylimino-3-cyclopropyl-1,3-thiazol-4-yl)acetamide;hydrochloride?
The InChIKey is IARRSQCHALWFBD-NBFRYIKDSA-N. The full InChI is InChI=1S/C21H25ClFN3OS.ClH/c22-15-6-9-19(23)14(10-15)12-24-20(27)11-18-13-28-21(26(18)17-7-8-17)25-16-4-2-1-3-5-16;/h6,9-10,13,16-17H,1-5,7-8,11-12H2,(H,24,27);1H/b25-21-;.
What are the key properties of N-[(5-chloro-2-fluorophenyl)methyl]-2-(2-cyclohexylimino-3-cyclopropyl-1,3-thiazol-4-yl)acetamide;hydrochloride?
N-[(5-chloro-2-fluorophenyl)methyl]-2-(2-cyclohexylimino-3-cyclopropyl-1,3-thiazol-4-yl)acetamide;hydrochloride has a molecular weight of 458.43 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-fluorophenyl)methyl]-2-(2-cyclohexylimino-3-cyclopropyl-1,3-thiazol-4-yl)acetamide;hydrochloride is sourced from PubChem (CID 25122431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).