5-(cyclohexylamino)-3-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3,4-thiadiazole-2-thione

C21H31N5OS2 — CID 78904498

IUPAC5-(cyclohexylamino)-3-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3,4-thiadiazole-2-thione
SMILESCOc1ccc(N2CCCN(Cn3nc(NC4CCCCC4)sc3=S)CC2)cc1
InChIInChI=1S/C21H31N5OS2/c1-27-19-10-8-18(9-11-19)25-13-5-12-24(14-15-25)16-26-21(28)29-20(23-26)22-17-6-3-2-4-7-17/h8-11,17H,2-7,12-16H2,1H3,(H,22,23)
InChIKeyPGPCUMJOUGTKNG-UHFFFAOYSA-N
MW433.65 g/mol
LogP4.60
Rot. Bonds6

About 5-(cyclohexylamino)-3-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3,4-thiadiazole-2-thione

5-(cyclohexylamino)-3-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3,4-thiadiazole-2-thione (PubChem CID 78904498) has the molecular formula C21H31N5OS2 and a molecular weight of 433.65 g/mol. Its IUPAC name is 5-(cyclohexylamino)-3-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(cyclohexylamino)-3-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3,4-thiadiazole-2-thione
PubChem CID78904498
Molecular FormulaC21H31N5OS2
Molecular Weight433.65 g/mol
Exact Mass433.20
IUPAC Name5-(cyclohexylamino)-3-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3,4-thiadiazole-2-thione
SMILESCOc1ccc(N2CCCN(Cn3nc(NC4CCCCC4)sc3=S)CC2)cc1
InChIInChI=1S/C21H31N5OS2/c1-27-19-10-8-18(9-11-19)25-13-5-12-24(14-15-25)16-26-21(28)29-20(23-26)22-17-6-3-2-4-7-17/h8-11,17H,2-7,12-16H2,1H3,(H,22,23)
InChIKeyPGPCUMJOUGTKNG-UHFFFAOYSA-N
XLogP4.60
TPSA45.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.65
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-cyclopropyl-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 55861236
5-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 55859948
5-(2-fluorophenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 55861362
N-cyclohexyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112884822
4-(2,4-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-triazole-3-thione
CID 55860724
1-(4-methoxyphenyl)-4-(2-piperidin-1-ylethyl)piperazine
CID 1439447
N-cyclopentyl-4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-amine
CID 112884384
5-(1,3-benzodioxol-5-yl)-3-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 55860592
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 22198602
2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione
CID 2428145
1-(4-methoxyphenyl)piperidine
CID 10130315
5-(propan-2-ylamino)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-thione
CID 17441898

Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexylamino)-3-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(cyclohexylamino)-3-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3,4-thiadiazole-2-thione (CID 78904498) is 5-(cyclohexylamino)-3-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(cyclohexylamino)-3-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(cyclohexylamino)-3-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3,4-thiadiazole-2-thione is COc1ccc(N2CCCN(Cn3nc(NC4CCCCC4)sc3=S)CC2)cc1.
What is the InChIKey of 5-(cyclohexylamino)-3-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3,4-thiadiazole-2-thione?
The InChIKey is PGPCUMJOUGTKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5OS2/c1-27-19-10-8-18(9-11-19)25-13-5-12-24(14-15-25)16-26-21(28)29-20(23-26)22-17-6-3-2-4-7-17/h8-11,17H,2-7,12-16H2,1H3,(H,22,23).
What are the key properties of 5-(cyclohexylamino)-3-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3,4-thiadiazole-2-thione?
5-(cyclohexylamino)-3-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3,4-thiadiazole-2-thione has a molecular weight of 433.65 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexylamino)-3-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 78904498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).