2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(2R)-4-phenylbutan-2-yl]acetamide

C22H25FN4OS — CID 7355977

IUPAC2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(2R)-4-phenylbutan-2-yl]acetamide
SMILESC[C@H](CCc1ccccc1)NC(=O)CN(C)c1nc(Cc2ccc(F)cc2)ns1
InChIInChI=1S/C22H25FN4OS/c1-16(8-9-17-6-4-3-5-7-17)24-21(28)15-27(2)22-25-20(26-29-22)14-18-10-12-19(23)13-11-18/h3-7,10-13,16H,8-9,14-15H2,1-2H3,(H,24,28)/t16-/m1/s1
InChIKeyMSMSSSYPECZLNK-MRXNPFEDSA-N
MW412.53 g/mol
LogP3.84
Rot. Bonds9

About 2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(2R)-4-phenylbutan-2-yl]acetamide

2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(2R)-4-phenylbutan-2-yl]acetamide (PubChem CID 7355977) has the molecular formula C22H25FN4OS and a molecular weight of 412.53 g/mol. Its IUPAC name is 2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(2R)-4-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(2R)-4-phenylbutan-2-yl]acetamide
PubChem CID7355977
Molecular FormulaC22H25FN4OS
Molecular Weight412.53 g/mol
Exact Mass412.17
IUPAC Name2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(2R)-4-phenylbutan-2-yl]acetamide
SMILESC[C@H](CCc1ccccc1)NC(=O)CN(C)c1nc(Cc2ccc(F)cc2)ns1
InChIInChI=1S/C22H25FN4OS/c1-16(8-9-17-6-4-3-5-7-17)24-21(28)15-27(2)22-25-20(26-29-22)14-18-10-12-19(23)13-11-18/h3-7,10-13,16H,8-9,14-15H2,1-2H3,(H,24,28)/t16-/m1/s1
InChIKeyMSMSSSYPECZLNK-MRXNPFEDSA-N
XLogP3.84
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-(4-phenylbutan-2-yl)acetamide
CID 3568628
2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 7296694
2-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-(4-phenylbutan-2-yl)acetamide
CID 3276873
N-benzyl-2-[methyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]acetamide
CID 3380941
2-(4-fluorophenyl)-N-(4-phenylbutan-2-yl)acetamide
CID 4079657
2-[[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 95057028
3-(4-fluorophenyl)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 94870735
3-(4-fluorophenyl)-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 95901327
2-[methyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(2-methylpropyl)acetamide
CID 5240761
N-[(2S)-butan-2-yl]-3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanamide
CID 7237923
2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-cyclopropylacetamide
CID 3511980
2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 3292204

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(2R)-4-phenylbutan-2-yl]acetamide?
The IUPAC name of 2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(2R)-4-phenylbutan-2-yl]acetamide (CID 7355977) is 2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(2R)-4-phenylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(2R)-4-phenylbutan-2-yl]acetamide?
The canonical SMILES for 2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(2R)-4-phenylbutan-2-yl]acetamide is C[C@H](CCc1ccccc1)NC(=O)CN(C)c1nc(Cc2ccc(F)cc2)ns1.
What is the InChIKey of 2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(2R)-4-phenylbutan-2-yl]acetamide?
The InChIKey is MSMSSSYPECZLNK-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H25FN4OS/c1-16(8-9-17-6-4-3-5-7-17)24-21(28)15-27(2)22-25-20(26-29-22)14-18-10-12-19(23)13-11-18/h3-7,10-13,16H,8-9,14-15H2,1-2H3,(H,24,28)/t16-/m1/s1.
What are the key properties of 2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(2R)-4-phenylbutan-2-yl]acetamide?
2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(2R)-4-phenylbutan-2-yl]acetamide has a molecular weight of 412.53 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(2R)-4-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 7355977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).