[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-(furan-2-yl)methanone

C19H19ClN4O2S — CID 3612300

IUPAC[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-(furan-2-yl)methanone
SMILESCC1CN(c2nc(Cc3ccc(Cl)cc3)ns2)CCN1C(=O)c1ccco1
InChIInChI=1S/C19H19ClN4O2S/c1-13-12-23(8-9-24(13)18(25)16-3-2-10-26-16)19-21-17(22-27-19)11-14-4-6-15(20)7-5-14/h2-7,10,13H,8-9,11-12H2,1H3
InChIKeyLRNJDPNTWGKPJR-UHFFFAOYSA-N
MW402.91 g/mol
LogP3.73
Rot. Bonds4

About [4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-(furan-2-yl)methanone

[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 3612300) has the molecular formula C19H19ClN4O2S and a molecular weight of 402.91 g/mol. Its IUPAC name is [4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-(furan-2-yl)methanone
PubChem CID3612300
Molecular FormulaC19H19ClN4O2S
Molecular Weight402.91 g/mol
Exact Mass402.09
IUPAC Name[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-(furan-2-yl)methanone
SMILESCC1CN(c2nc(Cc3ccc(Cl)cc3)ns2)CCN1C(=O)c1ccco1
InChIInChI=1S/C19H19ClN4O2S/c1-13-12-23(8-9-24(13)18(25)16-3-2-10-26-16)19-21-17(22-27-19)11-14-4-6-15(20)7-5-14/h2-7,10,13H,8-9,11-12H2,1H3
InChIKeyLRNJDPNTWGKPJR-UHFFFAOYSA-N
XLogP3.73
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.91
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide
CID 3416480
(4-butoxyphenyl)-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone
CID 42664810
ethyl 4-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-4-oxobutanoate
CID 42774187
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 3693329
(2-fluorophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone
CID 3884487
(2R)-1-[(2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-2-chloropropan-1-one
CID 7327580
[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 3476062
(2-bromophenyl)-[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
CID 3922734
1-[(2S)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 7261936
2-chloro-1-[(2R)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]ethanone
CID 7419785
1-[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propan-1-one
CID 4006668
(2-bromophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone
CID 4034902

Frequently Asked Questions

What is the IUPAC name of [4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-(furan-2-yl)methanone (CID 3612300) is [4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-(furan-2-yl)methanone is CC1CN(c2nc(Cc3ccc(Cl)cc3)ns2)CCN1C(=O)c1ccco1.
What is the InChIKey of [4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is LRNJDPNTWGKPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2S/c1-13-12-23(8-9-24(13)18(25)16-3-2-10-26-16)19-21-17(22-27-19)11-14-4-6-15(20)7-5-14/h2-7,10,13H,8-9,11-12H2,1H3.
What are the key properties of [4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-(furan-2-yl)methanone?
[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 402.91 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 3612300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).