N-[(4-fluorophenyl)methyl]-2-[[2-(1H-indol-3-yl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide

C28H27FN4O2S — CID 42833750

IUPACN-[(4-fluorophenyl)methyl]-2-[[2-(1H-indol-3-yl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
SMILESCc1ccsc1CN(CCc1c[nH]c2ccccc12)Cc1nc(C(=O)NCc2ccc(F)cc2)co1
InChIInChI=1S/C28H27FN4O2S/c1-19-11-13-36-26(19)16-33(12-10-21-15-30-24-5-3-2-4-23(21)24)17-27-32-25(18-35-27)28(34)31-14-20-6-8-22(29)9-7-20/h2-9,11,13,15,18,30H,10,12,14,16-17H2,1H3,(H,31,34)
InChIKeyVGJZKUUTKHBRSG-UHFFFAOYSA-N
MW502.62 g/mol
LogP5.84
Rot. Bonds10

About N-[(4-fluorophenyl)methyl]-2-[[2-(1H-indol-3-yl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide

N-[(4-fluorophenyl)methyl]-2-[[2-(1H-indol-3-yl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 42833750) has the molecular formula C28H27FN4O2S and a molecular weight of 502.62 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[[2-(1H-indol-3-yl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[[2-(1H-indol-3-yl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
PubChem CID42833750
Molecular FormulaC28H27FN4O2S
Molecular Weight502.62 g/mol
Exact Mass502.18
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[[2-(1H-indol-3-yl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
SMILESCc1ccsc1CN(CCc1c[nH]c2ccccc12)Cc1nc(C(=O)NCc2ccc(F)cc2)co1
InChIInChI=1S/C28H27FN4O2S/c1-19-11-13-36-26(19)16-33(12-10-21-15-30-24-5-3-2-4-23(21)24)17-27-32-25(18-35-27)28(34)31-14-20-6-8-22(29)9-7-20/h2-9,11,13,15,18,30H,10,12,14,16-17H2,1H3,(H,31,34)
InChIKeyVGJZKUUTKHBRSG-UHFFFAOYSA-N
XLogP5.84
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(dimethylamino)ethyl]-2-[[2-(1H-indol-3-yl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 42833751
N-[(2R)-butan-2-yl]-2-[[2-(1H-indol-3-yl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93157211
N-[(4-fluorophenyl)methyl]-2-[[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 46000428
1-[4-[2-[[2-(1H-indol-3-yl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone
CID 46001214
2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-oxazole-4-carboxamide
CID 142579570
2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 46000113
2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
CID 46000249
2-[[2-(1H-indol-3-yl)ethyl-(thiophen-2-ylmethyl)amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide
CID 42833164
2-[[(2-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide
CID 42833048
2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
CID 93156737
2-[[(2,4-dimethylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazole-4-carboxylic acid
CID 42829523
2-[[(2,5-dimethylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
CID 42832115

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[[2-(1H-indol-3-yl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[[2-(1H-indol-3-yl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide (CID 42833750) is N-[(4-fluorophenyl)methyl]-2-[[2-(1H-indol-3-yl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[[2-(1H-indol-3-yl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[[2-(1H-indol-3-yl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide is Cc1ccsc1CN(CCc1c[nH]c2ccccc12)Cc1nc(C(=O)NCc2ccc(F)cc2)co1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[[2-(1H-indol-3-yl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is VGJZKUUTKHBRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O2S/c1-19-11-13-36-26(19)16-33(12-10-21-15-30-24-5-3-2-4-23(21)24)17-27-32-25(18-35-27)28(34)31-14-20-6-8-22(29)9-7-20/h2-9,11,13,15,18,30H,10,12,14,16-17H2,1H3,(H,31,34).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[[2-(1H-indol-3-yl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide?
N-[(4-fluorophenyl)methyl]-2-[[2-(1H-indol-3-yl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 502.62 g/mol, XLogP of 5.84, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[[2-(1H-indol-3-yl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42833750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).