2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-cyclopropylacetamide

C21H21FN4OS — CID 3511980

IUPAC2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-cyclopropylacetamide
SMILESO=C(CN(Cc1ccccc1)c1nc(Cc2ccc(F)cc2)ns1)NC1CC1
InChIInChI=1S/C21H21FN4OS/c22-17-8-6-15(7-9-17)12-19-24-21(28-25-19)26(13-16-4-2-1-3-5-16)14-20(27)23-18-10-11-18/h1-9,18H,10-14H2,(H,23,27)
InChIKeyFGKUSUUCPNQPBC-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.55
Rot. Bonds8

About 2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-cyclopropylacetamide

2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-cyclopropylacetamide (PubChem CID 3511980) has the molecular formula C21H21FN4OS and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-cyclopropylacetamide
PubChem CID3511980
Molecular FormulaC21H21FN4OS
Molecular Weight396.49 g/mol
Exact Mass396.14
IUPAC Name2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-cyclopropylacetamide
SMILESO=C(CN(Cc1ccccc1)c1nc(Cc2ccc(F)cc2)ns1)NC1CC1
InChIInChI=1S/C21H21FN4OS/c22-17-8-6-15(7-9-17)12-19-24-21(28-25-19)26(13-16-4-2-1-3-5-16)14-20(27)23-18-10-11-18/h1-9,18H,10-14H2,(H,23,27)
InChIKeyFGKUSUUCPNQPBC-UHFFFAOYSA-N
XLogP3.55
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-cyclopropylpropanamide
CID 5022129
2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(3,3-diphenylpropyl)acetamide
CID 3892734
1-(4-acetylpiperazin-1-yl)-2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethanone
CID 3405021
2-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-pentylacetamide
CID 4546088
2-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[2-(dimethylamino)ethyl]acetamide
CID 4545934
2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 3692831
2-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-(3,4-dimethylphenyl)acetamide
CID 4670123
2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(3-methylbutyl)acetamide
CID 3544274
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methoxyethyl)amino]-N-cyclohexylpropanamide
CID 5158760
2-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 3439752
2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]acetic acid
CID 4204133
2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 7355977

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-cyclopropylacetamide?
The IUPAC name of 2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-cyclopropylacetamide (CID 3511980) is 2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-cyclopropylacetamide?
The canonical SMILES for 2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-cyclopropylacetamide is O=C(CN(Cc1ccccc1)c1nc(Cc2ccc(F)cc2)ns1)NC1CC1.
What is the InChIKey of 2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-cyclopropylacetamide?
The InChIKey is FGKUSUUCPNQPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4OS/c22-17-8-6-15(7-9-17)12-19-24-21(28-25-19)26(13-16-4-2-1-3-5-16)14-20(27)23-18-10-11-18/h1-9,18H,10-14H2,(H,23,27).
What are the key properties of 2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-cyclopropylacetamide?
2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-cyclopropylacetamide has a molecular weight of 396.49 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-cyclopropylacetamide is sourced from PubChem (CID 3511980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).