3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(furan-2-ylmethyl)amino]-1-morpholin-4-ylpropan-1-one

C21H23FN4O3S — CID 4280422

IUPAC3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(furan-2-ylmethyl)amino]-1-morpholin-4-ylpropan-1-one
SMILESO=C(CCN(Cc1ccco1)c1nc(Cc2ccc(F)cc2)ns1)N1CCOCC1
InChIInChI=1S/C21H23FN4O3S/c22-17-5-3-16(4-6-17)14-19-23-21(30-24-19)26(15-18-2-1-11-29-18)8-7-20(27)25-9-12-28-13-10-25/h1-6,11H,7-10,12-15H2
InChIKeyKDWNGGYSSUIBEC-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.12
Rot. Bonds8

About 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(furan-2-ylmethyl)amino]-1-morpholin-4-ylpropan-1-one

3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(furan-2-ylmethyl)amino]-1-morpholin-4-ylpropan-1-one (PubChem CID 4280422) has the molecular formula C21H23FN4O3S and a molecular weight of 430.51 g/mol. Its IUPAC name is 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(furan-2-ylmethyl)amino]-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(furan-2-ylmethyl)amino]-1-morpholin-4-ylpropan-1-one
PubChem CID4280422
Molecular FormulaC21H23FN4O3S
Molecular Weight430.51 g/mol
Exact Mass430.15
IUPAC Name3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(furan-2-ylmethyl)amino]-1-morpholin-4-ylpropan-1-one
SMILESO=C(CCN(Cc1ccco1)c1nc(Cc2ccc(F)cc2)ns1)N1CCOCC1
InChIInChI=1S/C21H23FN4O3S/c22-17-5-3-16(4-6-17)14-19-23-21(30-24-19)26(15-18-2-1-11-29-18)8-7-20(27)25-9-12-28-13-10-25/h1-6,11H,7-10,12-15H2
InChIKeyKDWNGGYSSUIBEC-UHFFFAOYSA-N
XLogP3.12
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
N-[(2S)-butan-2-yl]-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(furan-2-ylmethyl)amino]propanamide
CID 7271118
N-(4-fluorophenyl)-3-[furan-2-ylmethyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanamide
CID 4012714
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(furan-2-ylmethyl)amino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 3365921
3-[1-[3-[furan-2-ylmethyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 3264530
3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
CID 4045038
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(furan-2-ylmethyl)amino]-N-propan-2-ylpropanamide
CID 3956050
1-(4-benzylpiperazin-1-yl)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]propan-1-one
CID 3288319
1-(4-acetylpiperazin-1-yl)-2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethanone
CID 3405021
3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 4651685
3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 4004629
3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 3323400

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(furan-2-ylmethyl)amino]-1-morpholin-4-ylpropan-1-one?
The IUPAC name of 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(furan-2-ylmethyl)amino]-1-morpholin-4-ylpropan-1-one (CID 4280422) is 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(furan-2-ylmethyl)amino]-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(furan-2-ylmethyl)amino]-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(furan-2-ylmethyl)amino]-1-morpholin-4-ylpropan-1-one is O=C(CCN(Cc1ccco1)c1nc(Cc2ccc(F)cc2)ns1)N1CCOCC1.
What is the InChIKey of 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(furan-2-ylmethyl)amino]-1-morpholin-4-ylpropan-1-one?
The InChIKey is KDWNGGYSSUIBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3S/c22-17-5-3-16(4-6-17)14-19-23-21(30-24-19)26(15-18-2-1-11-29-18)8-7-20(27)25-9-12-28-13-10-25/h1-6,11H,7-10,12-15H2.
What are the key properties of 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(furan-2-ylmethyl)amino]-1-morpholin-4-ylpropan-1-one?
3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(furan-2-ylmethyl)amino]-1-morpholin-4-ylpropan-1-one has a molecular weight of 430.51 g/mol, XLogP of 3.12, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(furan-2-ylmethyl)amino]-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 4280422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).