N-ethyl-N'-[4-[[4-(5-fluoro-1,2-dihydropyridin-3-yl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide

C21H25FN4S — CID 90191482

IUPACN-ethyl-N'-[4-[[4-(5-fluoro-1,2-dihydropyridin-3-yl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Cc2nc(C3=CC(F)=CNC3)cs2)cc1C
InChIInChI=1S/C21H25FN4S/c1-5-26(4)13-24-19-7-14(2)16(6-15(19)3)9-21-25-20(12-27-21)17-8-18(22)11-23-10-17/h6-8,11-13,23H,5,9-10H2,1-4H3/b24-13+
InChIKeyRGDYWBCBJHILFW-ZMOGYAJESA-N
MW384.52 g/mol
LogP4.76
Rot. Bonds6

About N-ethyl-N'-[4-[[4-(5-fluoro-1,2-dihydropyridin-3-yl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide

N-ethyl-N'-[4-[[4-(5-fluoro-1,2-dihydropyridin-3-yl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide (PubChem CID 90191482) has the molecular formula C21H25FN4S and a molecular weight of 384.52 g/mol. Its IUPAC name is N-ethyl-N'-[4-[[4-(5-fluoro-1,2-dihydropyridin-3-yl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide.

Molecular Properties

Compound NameN-ethyl-N'-[4-[[4-(5-fluoro-1,2-dihydropyridin-3-yl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide
PubChem CID90191482
Molecular FormulaC21H25FN4S
Molecular Weight384.52 g/mol
Exact Mass384.18
IUPAC NameN-ethyl-N'-[4-[[4-(5-fluoro-1,2-dihydropyridin-3-yl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Cc2nc(C3=CC(F)=CNC3)cs2)cc1C
InChIInChI=1S/C21H25FN4S/c1-5-26(4)13-24-19-7-14(2)16(6-15(19)3)9-21-25-20(12-27-21)17-8-18(22)11-23-10-17/h6-8,11-13,23H,5,9-10H2,1-4H3/b24-13+
InChIKeyRGDYWBCBJHILFW-ZMOGYAJESA-N
XLogP4.76
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[4-[[4-(5-fluoro-1,2-dihydropyridin-3-yl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide?
The IUPAC name of N-ethyl-N'-[4-[[4-(5-fluoro-1,2-dihydropyridin-3-yl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide (CID 90191482) is N-ethyl-N'-[4-[[4-(5-fluoro-1,2-dihydropyridin-3-yl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide.
What is the SMILES notation for N-ethyl-N'-[4-[[4-(5-fluoro-1,2-dihydropyridin-3-yl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide?
The canonical SMILES for N-ethyl-N'-[4-[[4-(5-fluoro-1,2-dihydropyridin-3-yl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(Cc2nc(C3=CC(F)=CNC3)cs2)cc1C.
What is the InChIKey of N-ethyl-N'-[4-[[4-(5-fluoro-1,2-dihydropyridin-3-yl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide?
The InChIKey is RGDYWBCBJHILFW-ZMOGYAJESA-N. The full InChI is InChI=1S/C21H25FN4S/c1-5-26(4)13-24-19-7-14(2)16(6-15(19)3)9-21-25-20(12-27-21)17-8-18(22)11-23-10-17/h6-8,11-13,23H,5,9-10H2,1-4H3/b24-13+.
What are the key properties of N-ethyl-N'-[4-[[4-(5-fluoro-1,2-dihydropyridin-3-yl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide?
N-ethyl-N'-[4-[[4-(5-fluoro-1,2-dihydropyridin-3-yl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide has a molecular weight of 384.52 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[4-[[4-(5-fluoro-1,2-dihydropyridin-3-yl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide is sourced from PubChem (CID 90191482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).