3-[(4-chlorophenyl)methyl]-5-(4-octylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole

C22H33ClN4O2S2 — CID 4042221

IUPAC3-[(4-chlorophenyl)methyl]-5-(4-octylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole
SMILESCCCCCCCCS(=O)(=O)N1CCCN(c2nc(Cc3ccc(Cl)cc3)ns2)CC1
InChIInChI=1S/C22H33ClN4O2S2/c1-2-3-4-5-6-7-17-31(28,29)27-14-8-13-26(15-16-27)22-24-21(25-30-22)18-19-9-11-20(23)12-10-19/h9-12H,2-8,13-18H2,1H3
InChIKeyMZHAWXABTPJQOX-UHFFFAOYSA-N
MW485.12 g/mol
LogP4.98
Rot. Bonds11

About 3-[(4-chlorophenyl)methyl]-5-(4-octylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole

3-[(4-chlorophenyl)methyl]-5-(4-octylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole (PubChem CID 4042221) has the molecular formula C22H33ClN4O2S2 and a molecular weight of 485.12 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-5-(4-octylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-5-(4-octylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole
PubChem CID4042221
Molecular FormulaC22H33ClN4O2S2
Molecular Weight485.12 g/mol
Exact Mass484.17
IUPAC Name3-[(4-chlorophenyl)methyl]-5-(4-octylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole
SMILESCCCCCCCCS(=O)(=O)N1CCCN(c2nc(Cc3ccc(Cl)cc3)ns2)CC1
InChIInChI=1S/C22H33ClN4O2S2/c1-2-3-4-5-6-7-17-31(28,29)27-14-8-13-26(15-16-27)22-24-21(25-30-22)18-19-9-11-20(23)12-10-19/h9-12H,2-8,13-18H2,1H3
InChIKeyMZHAWXABTPJQOX-UHFFFAOYSA-N
XLogP4.98
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.12
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(4-butylsulfonylpiperazin-1-yl)-3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazole
CID 4987290
[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-(4-pentylphenyl)methanone
CID 3944440
5-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole
CID 4309849
1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-ethylhexan-1-one
CID 4311805
1-[[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 42775302
[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-cyclobutylmethanone
CID 3981910
4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-ethylpiperazine-1-carboxamide
CID 4242322
3-ethyl-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole
CID 133333050
N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-4-pentylbenzamide
CID 3945231
4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 3891439
2,4-dimethyl-5-[(4-methylphenyl)methyl]-6-(4-octylsulfonylpiperazin-1-yl)pyrimidine
CID 5071054
1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-3-cyclopentylpropan-1-one
CID 3447253

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-5-(4-octylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-5-(4-octylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole (CID 4042221) is 3-[(4-chlorophenyl)methyl]-5-(4-octylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-5-(4-octylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-5-(4-octylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole is CCCCCCCCS(=O)(=O)N1CCCN(c2nc(Cc3ccc(Cl)cc3)ns2)CC1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-5-(4-octylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole?
The InChIKey is MZHAWXABTPJQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33ClN4O2S2/c1-2-3-4-5-6-7-17-31(28,29)27-14-8-13-26(15-16-27)22-24-21(25-30-22)18-19-9-11-20(23)12-10-19/h9-12H,2-8,13-18H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)methyl]-5-(4-octylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole?
3-[(4-chlorophenyl)methyl]-5-(4-octylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole has a molecular weight of 485.12 g/mol, XLogP of 4.98, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-5-(4-octylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole is sourced from PubChem (CID 4042221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).