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

C27H27ClFN5O2S — CID 3599715

IUPAC1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(furan-2-ylmethyl)amino]propan-1-one
SMILESO=C(CCN(Cc1ccco1)c1nc(Cc2ccc(F)cc2)ns1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C27H27ClFN5O2S/c28-21-3-1-4-23(18-21)32-12-14-33(15-13-32)26(35)10-11-34(19-24-5-2-16-36-24)27-30-25(31-37-27)17-20-6-8-22(29)9-7-20/h1-9,16,18H,10-15,17,19H2
InChIKeySKZNXBVRAQYGFG-UHFFFAOYSA-N
MW540.06 g/mol
LogP5.26
Rot. Bonds9

About 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

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 (PubChem CID 3599715) has the molecular formula C27H27ClFN5O2S and a molecular weight of 540.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(furan-2-ylmethyl)amino]propan-1-one
PubChem CID3599715
Molecular FormulaC27H27ClFN5O2S
Molecular Weight540.06 g/mol
Exact Mass539.16
IUPAC Name1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(furan-2-ylmethyl)amino]propan-1-one
SMILESO=C(CCN(Cc1ccco1)c1nc(Cc2ccc(F)cc2)ns1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C27H27ClFN5O2S/c28-21-3-1-4-23(18-21)32-12-14-33(15-13-32)26(35)10-11-34(19-24-5-2-16-36-24)27-30-25(31-37-27)17-20-6-8-22(29)9-7-20/h1-9,16,18H,10-15,17,19H2
InChIKeySKZNXBVRAQYGFG-UHFFFAOYSA-N
XLogP5.26
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.06
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(furan-2-ylmethyl)amino]-1-morpholin-4-ylpropan-1-one
CID 4280422
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-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one
CID 5041950
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methoxyethyl)amino]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one
CID 3351938
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-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 4651685
1-(4-acetylpiperazin-1-yl)-2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethanone
CID 3405021
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(furan-2-ylmethyl)amino]-N-propan-2-ylpropanamide
CID 3956050
3-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 126695292
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
1-[3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoyl]piperidine-4-carboxamide
CID 42776933

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CCN(Cc1ccco1)c1nc(Cc2ccc(F)cc2)ns1)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 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?
The InChIKey is SKZNXBVRAQYGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN5O2S/c28-21-3-1-4-23(18-21)32-12-14-33(15-13-32)26(35)10-11-34(19-24-5-2-16-36-24)27-30-25(31-37-27)17-20-6-8-22(29)9-7-20/h1-9,16,18H,10-15,17,19H2.
What are the key properties of 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?
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 has a molecular weight of 540.06 g/mol, XLogP of 5.26, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3599715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).