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

C17H23ClN4OS — CID 133369826

IUPAC5-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-methoxyethyl)-1,2,4-thiadiazole
SMILESCOCCc1nsc(N2CCCN(Cc3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C17H23ClN4OS/c1-23-12-7-16-19-17(24-20-16)22-9-2-8-21(10-11-22)13-14-3-5-15(18)6-4-14/h3-6H,2,7-13H2,1H3
InChIKeyFPPNSDMLNOWXDJ-UHFFFAOYSA-N
MW366.92 g/mol
LogP3.09
Rot. Bonds6

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

5-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-methoxyethyl)-1,2,4-thiadiazole (PubChem CID 133369826) has the molecular formula C17H23ClN4OS and a molecular weight of 366.92 g/mol. Its IUPAC name is 5-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-methoxyethyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-methoxyethyl)-1,2,4-thiadiazole
PubChem CID133369826
Molecular FormulaC17H23ClN4OS
Molecular Weight366.92 g/mol
Exact Mass366.13
IUPAC Name5-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-methoxyethyl)-1,2,4-thiadiazole
SMILESCOCCc1nsc(N2CCCN(Cc3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C17H23ClN4OS/c1-23-12-7-16-19-17(24-20-16)22-9-2-8-21(10-11-22)13-14-3-5-15(18)6-4-14/h3-6H,2,7-13H2,1H3
InChIKeyFPPNSDMLNOWXDJ-UHFFFAOYSA-N
XLogP3.09
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.92
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-methoxyethyl)-1,2,4-thiadiazole with MolForge

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Related Compounds

5-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-methoxyethyl)-1,2,4-thiadiazole
CID 133369822
5-(4-benzylpiperazin-1-yl)-3-(2-methoxyethyl)-1,2,4-thiadiazole
CID 133352051
3-(2-methoxyethyl)-5-[4-(2-methylphenyl)piperazin-1-yl]-1,2,4-thiadiazole
CID 133372821
2-[4-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]phenol
CID 133352118
5-(5-azaspiro[2.5]octan-5-yl)-3-(2-methoxyethyl)-1,2,4-thiadiazole
CID 133480904
1-[(4-chlorophenyl)methyl]-4-(4-methoxyphenyl)-1,4-diazepane
CID 55830862
3-ethyl-5-[4-(2-methoxyethyl)piperazin-1-yl]-1,2,4-thiadiazole
CID 133328564
N-(2,6-dimethylphenyl)-2-[4-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]acetamide
CID 133358321
3-(2-methoxyethyl)-5-[4-(1-thiophen-3-ylethyl)piperazin-1-yl]-1,2,4-thiadiazole
CID 133473932
2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanamine
CID 65270394
4-chloro-5-[4-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 133358183
1-[(2,5-difluorophenyl)methyl]-4-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]piperazin-2-one
CID 171324181

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-methoxyethyl)-1,2,4-thiadiazole?
The IUPAC name of 5-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-methoxyethyl)-1,2,4-thiadiazole (CID 133369826) is 5-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-methoxyethyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-methoxyethyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-methoxyethyl)-1,2,4-thiadiazole is COCCc1nsc(N2CCCN(Cc3ccc(Cl)cc3)CC2)n1.
What is the InChIKey of 5-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-methoxyethyl)-1,2,4-thiadiazole?
The InChIKey is FPPNSDMLNOWXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4OS/c1-23-12-7-16-19-17(24-20-16)22-9-2-8-21(10-11-22)13-14-3-5-15(18)6-4-14/h3-6H,2,7-13H2,1H3.
What are the key properties of 5-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-methoxyethyl)-1,2,4-thiadiazole?
5-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-methoxyethyl)-1,2,4-thiadiazole has a molecular weight of 366.92 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-methoxyethyl)-1,2,4-thiadiazole is sourced from PubChem (CID 133369826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).