N-benzyl-2-[4-[[cyclohexyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-2-yl]acetamide

C26H30FN3OS — CID 17499279

IUPACN-benzyl-2-[4-[[cyclohexyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-2-yl]acetamide
SMILESO=C(Cc1nc(CN(Cc2ccc(F)cc2)C2CCCCC2)cs1)NCc1ccccc1
InChIInChI=1S/C26H30FN3OS/c27-22-13-11-21(12-14-22)17-30(24-9-5-2-6-10-24)18-23-19-32-26(29-23)15-25(31)28-16-20-7-3-1-4-8-20/h1,3-4,7-8,11-14,19,24H,2,5-6,9-10,15-18H2,(H,28,31)
InChIKeyKIQPORANLHKKOQ-UHFFFAOYSA-N
MW451.61 g/mol
LogP5.48
Rot. Bonds9

About N-benzyl-2-[4-[[cyclohexyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-2-yl]acetamide

N-benzyl-2-[4-[[cyclohexyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 17499279) has the molecular formula C26H30FN3OS and a molecular weight of 451.61 g/mol. Its IUPAC name is N-benzyl-2-[4-[[cyclohexyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-[[cyclohexyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID17499279
Molecular FormulaC26H30FN3OS
Molecular Weight451.61 g/mol
Exact Mass451.21
IUPAC NameN-benzyl-2-[4-[[cyclohexyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-2-yl]acetamide
SMILESO=C(Cc1nc(CN(Cc2ccc(F)cc2)C2CCCCC2)cs1)NCc1ccccc1
InChIInChI=1S/C26H30FN3OS/c27-22-13-11-21(12-14-22)17-30(24-9-5-2-6-10-24)18-23-19-32-26(29-23)15-25(31)28-16-20-7-3-1-4-8-20/h1,3-4,7-8,11-14,19,24H,2,5-6,9-10,15-18H2,(H,28,31)
InChIKeyKIQPORANLHKKOQ-UHFFFAOYSA-N
XLogP5.48
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 43320091
2-[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid
CID 9148295
N-benzyl-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 9232879
2-[4-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
CID 78817863
2-(2-benzyl-1,3-thiazol-4-yl)-N-[2-(cycloheptylamino)ethyl]acetamide
CID 119619930
methyl 2-[[2-(benzamidomethyl)-1,3-thiazol-4-yl]methyl-cyclopentylamino]acetate
CID 71849580
N-[[4-(diethylaminomethyl)-1,3-thiazol-2-yl]methyl]-2-(4-fluorophenyl)acetamide
CID 110359516
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-(3,5-difluorophenyl)acetamide
CID 86284851
5-[[(4-bromophenyl)methyl-cyclohexylamino]methyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide
CID 3929404
2-[4-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 78826317
2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-N-[(4-methylphenyl)methyl]acetamide
CID 27119187
2-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-benzylacetamide
CID 9232942

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-[[cyclohexyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-benzyl-2-[4-[[cyclohexyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-2-yl]acetamide (CID 17499279) is N-benzyl-2-[4-[[cyclohexyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[4-[[cyclohexyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-benzyl-2-[4-[[cyclohexyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-2-yl]acetamide is O=C(Cc1nc(CN(Cc2ccc(F)cc2)C2CCCCC2)cs1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[4-[[cyclohexyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is KIQPORANLHKKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3OS/c27-22-13-11-21(12-14-22)17-30(24-9-5-2-6-10-24)18-23-19-32-26(29-23)15-25(31)28-16-20-7-3-1-4-8-20/h1,3-4,7-8,11-14,19,24H,2,5-6,9-10,15-18H2,(H,28,31).
What are the key properties of N-benzyl-2-[4-[[cyclohexyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-2-yl]acetamide?
N-benzyl-2-[4-[[cyclohexyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 451.61 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-[[cyclohexyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 17499279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).