3,5,5-trimethyl-1-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]hexan-1-one

C24H36N4OS — CID 3889924

IUPAC3,5,5-trimethyl-1-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]hexan-1-one
SMILESCc1ccc(Cc2nsc(N3CCCN(C(=O)CC(C)CC(C)(C)C)CC3)n2)cc1
InChIInChI=1S/C24H36N4OS/c1-18-7-9-20(10-8-18)16-21-25-23(30-26-21)28-12-6-11-27(13-14-28)22(29)15-19(2)17-24(3,4)5/h7-10,19H,6,11-17H2,1-5H3
InChIKeyPKHCLOPBLSLBBE-UHFFFAOYSA-N
MW428.65 g/mol
LogP4.94
Rot. Bonds6

About 3,5,5-trimethyl-1-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]hexan-1-one

3,5,5-trimethyl-1-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]hexan-1-one (PubChem CID 3889924) has the molecular formula C24H36N4OS and a molecular weight of 428.65 g/mol. Its IUPAC name is 3,5,5-trimethyl-1-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]hexan-1-one.

Molecular Properties

Compound Name3,5,5-trimethyl-1-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]hexan-1-one
PubChem CID3889924
Molecular FormulaC24H36N4OS
Molecular Weight428.65 g/mol
Exact Mass428.26
IUPAC Name3,5,5-trimethyl-1-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]hexan-1-one
SMILESCc1ccc(Cc2nsc(N3CCCN(C(=O)CC(C)CC(C)(C)C)CC3)n2)cc1
InChIInChI=1S/C24H36N4OS/c1-18-7-9-20(10-8-18)16-21-25-23(30-26-21)28-12-6-11-27(13-14-28)22(29)15-19(2)17-24(3,4)5/h7-10,19H,6,11-17H2,1-5H3
InChIKeyPKHCLOPBLSLBBE-UHFFFAOYSA-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

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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
(3S)-1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3,5,5-trimethylhexan-1-one
CID 7236970
(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
ethyl 4-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-4-oxobutanoate
CID 3366251
cyclohexyl-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 3935705
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one
CID 811293
cyclobutyl-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
CID 5028110
(2-fluorophenyl)-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 5234346
[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-naphthalen-1-ylmethanone
CID 3951512
cyclopentyl-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
CID 5041952
N-(4-bromophenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide
CID 4590990
4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 3891439

Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethyl-1-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]hexan-1-one?
The IUPAC name of 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) is 3,5,5-trimethyl-1-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]hexan-1-one.
What is the SMILES notation for 3,5,5-trimethyl-1-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]hexan-1-one?
The canonical SMILES for 3,5,5-trimethyl-1-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]hexan-1-one is Cc1ccc(Cc2nsc(N3CCCN(C(=O)CC(C)CC(C)(C)C)CC3)n2)cc1.
What is the InChIKey of 3,5,5-trimethyl-1-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]hexan-1-one?
The InChIKey is PKHCLOPBLSLBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4OS/c1-18-7-9-20(10-8-18)16-21-25-23(30-26-21)28-12-6-11-27(13-14-28)22(29)15-19(2)17-24(3,4)5/h7-10,19H,6,11-17H2,1-5H3.
What are the key properties of 3,5,5-trimethyl-1-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]hexan-1-one?
3,5,5-trimethyl-1-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-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 3,5,5-trimethyl-1-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]hexan-1-one is sourced from PubChem (CID 3889924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).