propan-2-yl 3-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenyl]propanoate

C27H32FN3O3S — CID 70895176

IUPACpropan-2-yl 3-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenyl]propanoate
SMILESCCCCN(C(=O)c1ccccc1F)c1nnc(-c2cc(C)c(CCC(=O)OC(C)C)c(C)c2)s1
InChIInChI=1S/C27H32FN3O3S/c1-6-7-14-31(26(33)22-10-8-9-11-23(22)28)27-30-29-25(35-27)20-15-18(4)21(19(5)16-20)12-13-24(32)34-17(2)3/h8-11,15-17H,6-7,12-14H2,1-5H3
InChIKeyXCRHVUATWIHFEU-UHFFFAOYSA-N
MW497.64 g/mol
LogP6.29
Rot. Bonds10

About propan-2-yl 3-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenyl]propanoate

propan-2-yl 3-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenyl]propanoate (PubChem CID 70895176) has the molecular formula C27H32FN3O3S and a molecular weight of 497.64 g/mol. Its IUPAC name is propan-2-yl 3-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenyl]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenyl]propanoate
PubChem CID70895176
Molecular FormulaC27H32FN3O3S
Molecular Weight497.64 g/mol
Exact Mass497.21
IUPAC Namepropan-2-yl 3-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenyl]propanoate
SMILESCCCCN(C(=O)c1ccccc1F)c1nnc(-c2cc(C)c(CCC(=O)OC(C)C)c(C)c2)s1
InChIInChI=1S/C27H32FN3O3S/c1-6-7-14-31(26(33)22-10-8-9-11-23(22)28)27-30-29-25(35-27)20-15-18(4)21(19(5)16-20)12-13-24(32)34-17(2)3/h8-11,15-17H,6-7,12-14H2,1-5H3
InChIKeyXCRHVUATWIHFEU-UHFFFAOYSA-N
XLogP6.29
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]ethylamino]acetic acid
CID 174634907
3-[[4-[5-[butyl-(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoyl]amino]propanoic acid;2-fluoro-N-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-phenylethyl)benzamide
CID 87317291
N-butyl-N-[5-[4-[2-(3,3-dihydrazinylprop-2-enylideneamino)ethoxy]-3,5-dimethylphenyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
CID 123776091
4-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethylamino]cyclohexane-1-carboxylic acid
CID 67051910
N-butyl-3-chloro-2-fluoro-N-[5-(4-formyl-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 58390915
N-butyl-N-[5-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)oxy]phenyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
CID 67232133
1-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]piperidine-4-carboxylic acid
CID 45377937
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-fluoro-N-(2-methoxyethyl)benzamide
CID 43812677
1-O-tert-butyl 2-O-methyl 4-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]pyrrolidine-1,2-dicarboxylate
CID 67051750
N-butyl-2-methoxy-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3230606
1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenoxy]ethyl]piperidine-4-carboxylic acid
CID 51038025
N-butyl-N-[5-(4-carbamoylphenyl)-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide;ethyl 3-[[4-[5-[butyl-(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoyl]amino]propanoate
CID 87317118

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenyl]propanoate?
The IUPAC name of propan-2-yl 3-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenyl]propanoate (CID 70895176) is propan-2-yl 3-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenyl]propanoate.
What is the SMILES notation for propan-2-yl 3-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenyl]propanoate?
The canonical SMILES for propan-2-yl 3-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenyl]propanoate is CCCCN(C(=O)c1ccccc1F)c1nnc(-c2cc(C)c(CCC(=O)OC(C)C)c(C)c2)s1.
What is the InChIKey of propan-2-yl 3-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenyl]propanoate?
The InChIKey is XCRHVUATWIHFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O3S/c1-6-7-14-31(26(33)22-10-8-9-11-23(22)28)27-30-29-25(35-27)20-15-18(4)21(19(5)16-20)12-13-24(32)34-17(2)3/h8-11,15-17H,6-7,12-14H2,1-5H3.
What are the key properties of propan-2-yl 3-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenyl]propanoate?
propan-2-yl 3-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenyl]propanoate has a molecular weight of 497.64 g/mol, XLogP of 6.29, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenyl]propanoate is sourced from PubChem (CID 70895176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).