(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

C24H36N4OS — CID 7439850

IUPAC(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
SMILESCc1ccc(Cc2nsc(N3CCN(C(=O)C[C@@H](C)CC(C)(C)C)[C@@H](C)C3)n2)cc1
InChIInChI=1S/C24H36N4OS/c1-17-7-9-20(10-8-17)14-21-25-23(30-26-21)27-11-12-28(19(3)16-27)22(29)13-18(2)15-24(4,5)6/h7-10,18-19H,11-16H2,1-6H3/t18-,19+/m1/s1
InChIKeyNXVRAMQOZRCVFH-MOPGFXCFSA-N
MW428.65 g/mol
LogP4.94
Rot. Bonds6

About (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

(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 (PubChem CID 7439850) has the molecular formula C24H36N4OS and a molecular weight of 428.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7439850
Molecular FormulaC24H36N4OS
Molecular Weight428.65 g/mol
Exact Mass428.26
IUPAC Name(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
SMILESCc1ccc(Cc2nsc(N3CCN(C(=O)C[C@@H](C)CC(C)(C)C)[C@@H](C)C3)n2)cc1
InChIInChI=1S/C24H36N4OS/c1-17-7-9-20(10-8-17)14-21-25-23(30-26-21)27-11-12-28(19(3)16-27)22(29)13-18(2)15-24(4,5)6/h7-10,18-19H,11-16H2,1-6H3/t18-,19+/m1/s1
InChIKeyNXVRAMQOZRCVFH-MOPGFXCFSA-N
XLogP4.94
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.65
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

3,5,5-trimethyl-1-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]hexan-1-one
CID 3902573
1-[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propan-1-one
CID 4006668
3,5,5-trimethyl-1-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]hexan-1-one
CID 3889924
1-[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]heptan-1-one
CID 3548601
1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 3265237
1-[(2S)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 7261936
cyclopentyl-[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
CID 3987218
(2R)-2-methyl-N-(4-methylphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
CID 7495143
(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
1-[(2S)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 7296796
1-[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenoxyethanone
CID 4675285
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 3693329

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(Cc2nsc(N3CCN(C(=O)C[C@@H](C)CC(C)(C)C)[C@@H](C)C3)n2)cc1.
What is the InChIKey of (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?
The InChIKey is NXVRAMQOZRCVFH-MOPGFXCFSA-N. The full InChI is InChI=1S/C24H36N4OS/c1-17-7-9-20(10-8-17)14-21-25-23(30-26-21)27-11-12-28(19(3)16-27)22(29)13-18(2)15-24(4,5)6/h7-10,18-19H,11-16H2,1-6H3/t18-,19+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 428.65 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7439850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).