5-[(1R)-1-[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole

C18H21ClN6OS — CID 51939519

IUPAC5-[(1R)-1-[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc([C@@H](C)N3CCN(Cc4nnsc4Cl)CC3)n2)cc1
InChIInChI=1S/C18H21ClN6OS/c1-12-3-5-14(6-4-12)17-20-18(26-22-17)13(2)25-9-7-24(8-10-25)11-15-16(19)27-23-21-15/h3-6,13H,7-11H2,1-2H3/t13-/m1/s1
InChIKeyICOGZDULNKEPPZ-CYBMUJFWSA-N
MW404.93 g/mol
LogP3.43
Rot. Bonds5

About 5-[(1R)-1-[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole

5-[(1R)-1-[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole (PubChem CID 51939519) has the molecular formula C18H21ClN6OS and a molecular weight of 404.93 g/mol. Its IUPAC name is 5-[(1R)-1-[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(1R)-1-[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
PubChem CID51939519
Molecular FormulaC18H21ClN6OS
Molecular Weight404.93 g/mol
Exact Mass404.12
IUPAC Name5-[(1R)-1-[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc([C@@H](C)N3CCN(Cc4nnsc4Cl)CC3)n2)cc1
InChIInChI=1S/C18H21ClN6OS/c1-12-3-5-14(6-4-12)17-20-18(26-22-17)13(2)25-9-7-24(8-10-25)11-15-16(19)27-23-21-15/h3-6,13H,7-11H2,1-2H3/t13-/m1/s1
InChIKeyICOGZDULNKEPPZ-CYBMUJFWSA-N
XLogP3.43
TPSA71.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.93
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-[(1S)-1-[4-(3-methylbutyl)piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 52513118
5-[(1S)-1-[4-(3-methoxypropyl)piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 51952933
1-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethanone
CID 43073729
5-[1-[4-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 133335313
6-chloro-3-[[4-[(1R)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]-1,3-benzoxazol-2-one
CID 39008571
3,3,4,4-tetramethyl-1-[[4-[(1S)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]azetidin-2-one
CID 97006129
2-amino-1-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethanone
CID 119855482
(1-aminocyclopropyl)-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride
CID 119855455
5-[1-[4-(2-methylpropyl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole
CID 75831255
3-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-N-phenylpropanamide
CID 46406200
1-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]butan-1-one
CID 42952118
2-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 46406315

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(1R)-1-[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole (CID 51939519) is 5-[(1R)-1-[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(1R)-1-[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(1R)-1-[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole is Cc1ccc(-c2noc([C@@H](C)N3CCN(Cc4nnsc4Cl)CC3)n2)cc1.
What is the InChIKey of 5-[(1R)-1-[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is ICOGZDULNKEPPZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H21ClN6OS/c1-12-3-5-14(6-4-12)17-20-18(26-22-17)13(2)25-9-7-24(8-10-25)11-15-16(19)27-23-21-15/h3-6,13H,7-11H2,1-2H3/t13-/m1/s1.
What are the key properties of 5-[(1R)-1-[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
5-[(1R)-1-[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 404.93 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 51939519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).