(2R)-2-ethyl-1-[(2S)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]hexan-1-one

C23H34N4OS — CID 11903421

IUPAC(2R)-2-ethyl-1-[(2S)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]hexan-1-one
SMILESCCCCC(CC)C(=O)N1CCN(c2nc(Cc3ccc(C)cc3)ns2)C[C@@H]1C
InChIInChI=1S/C23H34N4OS/c1-5-7-8-20(6-2)22(28)27-14-13-26(16-18(27)4)23-24-21(25-29-23)15-19-11-9-17(3)10-12-19/h9-12,18,20H,5-8,13-16H2,1-4H3/t18-,20?/m0/s1
InChIKeyJZGJBUAGUXWCAT-LROBGIAVSA-N
MW414.62 g/mol
LogP4.69
Rot. Bonds8

About (2R)-2-ethyl-1-[(2S)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]hexan-1-one

(2R)-2-ethyl-1-[(2S)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]hexan-1-one (PubChem CID 11903421) has the molecular formula C23H34N4OS and a molecular weight of 414.62 g/mol. Its IUPAC name is (2R)-2-ethyl-1-[(2S)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]hexan-1-one.

Molecular Properties

Compound Name(2R)-2-ethyl-1-[(2S)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]hexan-1-one
PubChem CID11903421
Molecular FormulaC23H34N4OS
Molecular Weight414.62 g/mol
Exact Mass414.25
IUPAC Name(2R)-2-ethyl-1-[(2S)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]hexan-1-one
SMILESCCCCC(CC)C(=O)N1CCN(c2nc(Cc3ccc(C)cc3)ns2)C[C@@H]1C
InChIInChI=1S/C23H34N4OS/c1-5-7-8-20(6-2)22(28)27-14-13-26(16-18(27)4)23-24-21(25-29-23)15-19-11-9-17(3)10-12-19/h9-12,18,20H,5-8,13-16H2,1-4H3/t18-,20?/m0/s1
InChIKeyJZGJBUAGUXWCAT-LROBGIAVSA-N
XLogP4.69
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.62
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

1-[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]heptan-1-one
CID 3548601
1-[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propan-1-one
CID 4006668
1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-ethylhexan-1-one
CID 4311805
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-2-ethylhexan-1-one
CID 5019050
cyclopentyl-[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
CID 3987218
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 3693329
(2R)-2-methyl-N-(4-methylphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
CID 7495143
(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
(3S)-3,5,5-trimethyl-1-[(2S)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]hexan-1-one
CID 7439850
(2R)-2-ethyl-N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]hexanamide
CID 7301611
1-[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenoxyethanone
CID 4675285

Frequently Asked Questions

What is the IUPAC name of (2R)-2-ethyl-1-[(2S)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]hexan-1-one?
The IUPAC name of (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) is (2R)-2-ethyl-1-[(2S)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]hexan-1-one.
What is the SMILES notation for (2R)-2-ethyl-1-[(2S)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]hexan-1-one?
The canonical SMILES for (2R)-2-ethyl-1-[(2S)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]hexan-1-one is CCCCC(CC)C(=O)N1CCN(c2nc(Cc3ccc(C)cc3)ns2)C[C@@H]1C.
What is the InChIKey of (2R)-2-ethyl-1-[(2S)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]hexan-1-one?
The InChIKey is JZGJBUAGUXWCAT-LROBGIAVSA-N. The full InChI is InChI=1S/C23H34N4OS/c1-5-7-8-20(6-2)22(28)27-14-13-26(16-18(27)4)23-24-21(25-29-23)15-19-11-9-17(3)10-12-19/h9-12,18,20H,5-8,13-16H2,1-4H3/t18-,20?/m0/s1.
What are the key properties of (2R)-2-ethyl-1-[(2S)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]hexan-1-one?
(2R)-2-ethyl-1-[(2S)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]hexan-1-one has a molecular weight of 414.62 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-ethyl-1-[(2S)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]hexan-1-one is sourced from PubChem (CID 11903421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).