(2,4-dichlorophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone

C22H22Cl2N4O2S — CID 42778643

IUPAC(2,4-dichlorophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
SMILESCOc1cccc(Cc2nsc(N3CCCN(C(=O)c4ccc(Cl)cc4Cl)CC3)n2)c1
InChIInChI=1S/C22H22Cl2N4O2S/c1-30-17-5-2-4-15(12-17)13-20-25-22(31-26-20)28-9-3-8-27(10-11-28)21(29)18-7-6-16(23)14-19(18)24/h2,4-7,12,14H,3,8-11,13H2,1H3
InChIKeyKZAAMFQOYVFPJN-UHFFFAOYSA-N
MW477.42 g/mol
LogP4.80
Rot. Bonds5

About (2,4-dichlorophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone

(2,4-dichlorophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone (PubChem CID 42778643) has the molecular formula C22H22Cl2N4O2S and a molecular weight of 477.42 g/mol. Its IUPAC name is (2,4-dichlorophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2,4-dichlorophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
PubChem CID42778643
Molecular FormulaC22H22Cl2N4O2S
Molecular Weight477.42 g/mol
Exact Mass476.08
IUPAC Name(2,4-dichlorophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
SMILESCOc1cccc(Cc2nsc(N3CCCN(C(=O)c4ccc(Cl)cc4Cl)CC3)n2)c1
InChIInChI=1S/C22H22Cl2N4O2S/c1-30-17-5-2-4-15(12-17)13-20-25-22(31-26-20)28-9-3-8-27(10-11-28)21(29)18-7-6-16(23)14-19(18)24/h2,4-7,12,14H,3,8-11,13H2,1H3
InChIKeyKZAAMFQOYVFPJN-UHFFFAOYSA-N
XLogP4.80
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.42
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chloro-4-fluorophenyl)-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide
CID 42778676
[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 42665100
(4-chloro-3-nitrophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 42778654
1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 4638010
1-(2,4-dichlorophenyl)-3-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea
CID 5125010
3-[(3-methoxyphenyl)methyl]-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole
CID 7330849
(2-chlorophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 4234641
4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(2,4-dimethoxyphenyl)-1,4-diazepane-1-carboxamide
CID 3873509
(3-chlorophenyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
CID 133328581
1-[4-[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-3-carbonyl]piperazin-1-yl]ethanone
CID 3615969
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 3628935
[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 4255190

Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2,4-dichlorophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone (CID 42778643) is (2,4-dichlorophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2,4-dichlorophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2,4-dichlorophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone is COc1cccc(Cc2nsc(N3CCCN(C(=O)c4ccc(Cl)cc4Cl)CC3)n2)c1.
What is the InChIKey of (2,4-dichlorophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone?
The InChIKey is KZAAMFQOYVFPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N4O2S/c1-30-17-5-2-4-15(12-17)13-20-25-22(31-26-20)28-9-3-8-27(10-11-28)21(29)18-7-6-16(23)14-19(18)24/h2,4-7,12,14H,3,8-11,13H2,1H3.
What are the key properties of (2,4-dichlorophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone?
(2,4-dichlorophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone has a molecular weight of 477.42 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 42778643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).