(2R)-1-[(2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-2-chloropropan-1-one

C17H21ClN4OS — CID 7327580

IUPAC(2R)-1-[(2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-2-chloropropan-1-one
SMILESC[C@@H]1CN(c2nc(Cc3ccccc3)ns2)CCN1C(=O)[C@@H](C)Cl
InChIInChI=1S/C17H21ClN4OS/c1-12-11-21(8-9-22(12)16(23)13(2)18)17-19-15(20-24-17)10-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3/t12-,13-/m1/s1
InChIKeyPKMKLYXUKLPXQA-CHWSQXEVSA-N
MW364.90 g/mol
LogP2.79
Rot. Bonds4

About (2R)-1-[(2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-2-chloropropan-1-one

(2R)-1-[(2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-2-chloropropan-1-one (PubChem CID 7327580) has the molecular formula C17H21ClN4OS and a molecular weight of 364.90 g/mol. Its IUPAC name is (2R)-1-[(2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-2-chloropropan-1-one.

Molecular Properties

Compound Name(2R)-1-[(2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-2-chloropropan-1-one
PubChem CID7327580
Molecular FormulaC17H21ClN4OS
Molecular Weight364.90 g/mol
Exact Mass364.11
IUPAC Name(2R)-1-[(2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-2-chloropropan-1-one
SMILESC[C@@H]1CN(c2nc(Cc3ccccc3)ns2)CCN1C(=O)[C@@H](C)Cl
InChIInChI=1S/C17H21ClN4OS/c1-12-11-21(8-9-22(12)16(23)13(2)18)17-19-15(20-24-17)10-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3/t12-,13-/m1/s1
InChIKeyPKMKLYXUKLPXQA-CHWSQXEVSA-N
XLogP2.79
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.90
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 7261936
2,2-dichloro-1-[(2S)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]ethanone
CID 7216155
2,2-dichloro-1-[(2R)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]ethanone
CID 7216153
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-2-chloropropan-1-one
CID 4261873
1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-2,2-diphenylethanone
CID 3884484
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 3693329
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-cyclohexylmethanone
CID 3550657
1-[(2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one
CID 7301636
1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-2-methylpropan-1-one
CID 5037446
N-benzyl-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide
CID 3416480
(2R)-2-ethyl-1-[(2S)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]hexan-1-one
CID 11903421
[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-(furan-2-yl)methanone
CID 3612300

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-2-chloropropan-1-one?
The IUPAC name of (2R)-1-[(2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-2-chloropropan-1-one (CID 7327580) is (2R)-1-[(2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-2-chloropropan-1-one.
What is the SMILES notation for (2R)-1-[(2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-2-chloropropan-1-one?
The canonical SMILES for (2R)-1-[(2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-2-chloropropan-1-one is C[C@@H]1CN(c2nc(Cc3ccccc3)ns2)CCN1C(=O)[C@@H](C)Cl.
What is the InChIKey of (2R)-1-[(2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-2-chloropropan-1-one?
The InChIKey is PKMKLYXUKLPXQA-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H21ClN4OS/c1-12-11-21(8-9-22(12)16(23)13(2)18)17-19-15(20-24-17)10-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of (2R)-1-[(2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-2-chloropropan-1-one?
(2R)-1-[(2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-2-chloropropan-1-one has a molecular weight of 364.90 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-2-chloropropan-1-one is sourced from PubChem (CID 7327580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).