N-(2-amino-1-cyclohexylethyl)-2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetamide;dihydrochloride

C20H28Cl2FN3OS — CID 119590482

IUPACN-(2-amino-1-cyclohexylethyl)-2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetamide;dihydrochloride
SMILESCl.Cl.NCC(NC(=O)Cc1csc(Cc2ccc(F)cc2)n1)C1CCCCC1
InChIInChI=1S/C20H26FN3OS.2ClH/c21-16-8-6-14(7-9-16)10-20-23-17(13-26-20)11-19(25)24-18(12-22)15-4-2-1-3-5-15;;/h6-9,13,15,18H,1-5,10-12,22H2,(H,24,25);2*1H
InChIKeyLLQVUSKYSBEYMF-UHFFFAOYSA-N
MW448.44 g/mol
LogP4.28
Rot. Bonds7

About N-(2-amino-1-cyclohexylethyl)-2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetamide;dihydrochloride

N-(2-amino-1-cyclohexylethyl)-2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetamide;dihydrochloride (PubChem CID 119590482) has the molecular formula C20H28Cl2FN3OS and a molecular weight of 448.44 g/mol. Its IUPAC name is N-(2-amino-1-cyclohexylethyl)-2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetamide;dihydrochloride.

Molecular Properties

Compound NameN-(2-amino-1-cyclohexylethyl)-2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetamide;dihydrochloride
PubChem CID119590482
Molecular FormulaC20H28Cl2FN3OS
Molecular Weight448.44 g/mol
Exact Mass447.13
IUPAC NameN-(2-amino-1-cyclohexylethyl)-2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetamide;dihydrochloride
SMILESCl.Cl.NCC(NC(=O)Cc1csc(Cc2ccc(F)cc2)n1)C1CCCCC1
InChIInChI=1S/C20H26FN3OS.2ClH/c21-16-8-6-14(7-9-16)10-20-23-17(13-26-20)11-19(25)24-18(12-22)15-4-2-1-3-5-15;;/h6-9,13,15,18H,1-5,10-12,22H2,(H,24,25);2*1H
InChIKeyLLQVUSKYSBEYMF-UHFFFAOYSA-N
XLogP4.28
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-N-pyrrolidin-3-ylacetamide;dihydrochloride
CID 119451715
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CID 119523102
(2R)-2-[[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid
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CID 119617460
3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-3-(oxan-4-yl)propanamide
CID 126775870
2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-N-(2-hydroxypropyl)acetamide
CID 110907848
N-(2-amino-1-cyclohexylethyl)-2-[4-(difluoromethoxy)phenyl]acetamide;hydrochloride
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2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-N-[2-(methylamino)ethyl]acetamide
CID 119501988
2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-N-pyridin-4-ylacetamide
CID 48673152
methyl 2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetate
CID 94276829
N-(2-amino-1-cyclopropylethyl)-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119613700
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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyclohexylethyl)-2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetamide;dihydrochloride?
The IUPAC name of N-(2-amino-1-cyclohexylethyl)-2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetamide;dihydrochloride (CID 119590482) is N-(2-amino-1-cyclohexylethyl)-2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetamide;dihydrochloride.
What is the SMILES notation for N-(2-amino-1-cyclohexylethyl)-2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetamide;dihydrochloride?
The canonical SMILES for N-(2-amino-1-cyclohexylethyl)-2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetamide;dihydrochloride is Cl.Cl.NCC(NC(=O)Cc1csc(Cc2ccc(F)cc2)n1)C1CCCCC1.
What is the InChIKey of N-(2-amino-1-cyclohexylethyl)-2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetamide;dihydrochloride?
The InChIKey is LLQVUSKYSBEYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3OS.2ClH/c21-16-8-6-14(7-9-16)10-20-23-17(13-26-20)11-19(25)24-18(12-22)15-4-2-1-3-5-15;;/h6-9,13,15,18H,1-5,10-12,22H2,(H,24,25);2*1H.
What are the key properties of N-(2-amino-1-cyclohexylethyl)-2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetamide;dihydrochloride?
N-(2-amino-1-cyclohexylethyl)-2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetamide;dihydrochloride has a molecular weight of 448.44 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyclohexylethyl)-2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetamide;dihydrochloride is sourced from PubChem (CID 119590482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).