N-[(2S)-butan-2-yl]-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(furan-2-ylmethyl)amino]propanamide

C21H25FN4O2S — CID 7271118

IUPACN-[(2S)-butan-2-yl]-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(furan-2-ylmethyl)amino]propanamide
SMILESCC[C@H](C)NC(=O)CCN(Cc1ccco1)c1nc(Cc2ccc(F)cc2)ns1
InChIInChI=1S/C21H25FN4O2S/c1-3-15(2)23-20(27)10-11-26(14-18-5-4-12-28-18)21-24-19(25-29-21)13-16-6-8-17(22)9-7-16/h4-9,12,15H,3,10-11,13-14H2,1-2H3,(H,23,27)/t15-/m0/s1
InChIKeyPOAHRPMMYJJYKP-HNNXBMFYSA-N
MW416.52 g/mol
LogP4.17
Rot. Bonds10

About N-[(2S)-butan-2-yl]-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(furan-2-ylmethyl)amino]propanamide

N-[(2S)-butan-2-yl]-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(furan-2-ylmethyl)amino]propanamide (PubChem CID 7271118) has the molecular formula C21H25FN4O2S and a molecular weight of 416.52 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(furan-2-ylmethyl)amino]propanamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(furan-2-ylmethyl)amino]propanamide
PubChem CID7271118
Molecular FormulaC21H25FN4O2S
Molecular Weight416.52 g/mol
Exact Mass416.17
IUPAC NameN-[(2S)-butan-2-yl]-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(furan-2-ylmethyl)amino]propanamide
SMILESCC[C@H](C)NC(=O)CCN(Cc1ccco1)c1nc(Cc2ccc(F)cc2)ns1
InChIInChI=1S/C21H25FN4O2S/c1-3-15(2)23-20(27)10-11-26(14-18-5-4-12-28-18)21-24-19(25-29-21)13-16-6-8-17(22)9-7-16/h4-9,12,15H,3,10-11,13-14H2,1-2H3,(H,23,27)/t15-/m0/s1
InChIKeyPOAHRPMMYJJYKP-HNNXBMFYSA-N
XLogP4.17
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-butan-2-yl]-3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanamide
CID 7237923
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(furan-2-ylmethyl)amino]-N-propan-2-ylpropanamide
CID 3956050
N-(4-fluorophenyl)-3-[furan-2-ylmethyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanamide
CID 4012714
3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(furan-2-ylmethyl)amino]-1-morpholin-4-ylpropan-1-one
CID 4280422
3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(3-methylbutan-2-yl)propanamide
CID 3428144
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(furan-2-ylmethyl)amino]propan-1-one
CID 3599715
3-[[(2S)-butan-2-yl]-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(furan-2-ylmethyl)propanamide
CID 7236814
3-[furan-2-ylmethyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-propylpropanamide
CID 4018276
3-[butan-2-yl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(2-methoxyethyl)propanamide
CID 3917975
3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoate
CID 7144674
2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 7355977
2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-(4-phenylbutan-2-yl)acetamide
CID 3568628

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(furan-2-ylmethyl)amino]propanamide?
The IUPAC name of N-[(2S)-butan-2-yl]-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(furan-2-ylmethyl)amino]propanamide (CID 7271118) is N-[(2S)-butan-2-yl]-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(furan-2-ylmethyl)amino]propanamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(furan-2-ylmethyl)amino]propanamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(furan-2-ylmethyl)amino]propanamide is CC[C@H](C)NC(=O)CCN(Cc1ccco1)c1nc(Cc2ccc(F)cc2)ns1.
What is the InChIKey of N-[(2S)-butan-2-yl]-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(furan-2-ylmethyl)amino]propanamide?
The InChIKey is POAHRPMMYJJYKP-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25FN4O2S/c1-3-15(2)23-20(27)10-11-26(14-18-5-4-12-28-18)21-24-19(25-29-21)13-16-6-8-17(22)9-7-16/h4-9,12,15H,3,10-11,13-14H2,1-2H3,(H,23,27)/t15-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(furan-2-ylmethyl)amino]propanamide?
N-[(2S)-butan-2-yl]-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(furan-2-ylmethyl)amino]propanamide has a molecular weight of 416.52 g/mol, XLogP of 4.17, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(furan-2-ylmethyl)amino]propanamide is sourced from PubChem (CID 7271118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).