N-(3-chloro-4-fluorophenyl)-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide

C22H23ClFN5O2S — CID 42778676

IUPACN-(3-chloro-4-fluorophenyl)-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide
SMILESCOc1cccc(Cc2nsc(N3CCCN(C(=O)Nc4ccc(F)c(Cl)c4)CC3)n2)c1
InChIInChI=1S/C22H23ClFN5O2S/c1-31-17-5-2-4-15(12-17)13-20-26-22(32-27-20)29-9-3-8-28(10-11-29)21(30)25-16-6-7-19(24)18(23)14-16/h2,4-7,12,14H,3,8-11,13H2,1H3,(H,25,30)
InChIKeyHULOOQCLWWFZRI-UHFFFAOYSA-N
MW475.98 g/mol
LogP4.67
Rot. Bonds5

About N-(3-chloro-4-fluorophenyl)-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide

N-(3-chloro-4-fluorophenyl)-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide (PubChem CID 42778676) has the molecular formula C22H23ClFN5O2S and a molecular weight of 475.98 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide
PubChem CID42778676
Molecular FormulaC22H23ClFN5O2S
Molecular Weight475.98 g/mol
Exact Mass475.12
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide
SMILESCOc1cccc(Cc2nsc(N3CCCN(C(=O)Nc4ccc(F)c(Cl)c4)CC3)n2)c1
InChIInChI=1S/C22H23ClFN5O2S/c1-31-17-5-2-4-15(12-17)13-20-26-22(32-27-20)29-9-3-8-28(10-11-29)21(30)25-16-6-7-19(24)18(23)14-16/h2,4-7,12,14H,3,8-11,13H2,1H3,(H,25,30)
InChIKeyHULOOQCLWWFZRI-UHFFFAOYSA-N
XLogP4.67
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.98
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2,4-dichlorophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 42778643
N-(3-chloro-4-methylphenyl)-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide
CID 3927519
4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 5131172
N-(3-methoxyphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
CID 4541596
4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(2,4-dimethoxyphenyl)-1,4-diazepane-1-carboxamide
CID 3873509
4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(3,4-difluorophenyl)piperazine-1-carboxamide
CID 4306570
4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 3891439
(4-chloro-3-nitrophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 42778654
4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(4-methylsulfanylphenyl)-1,4-diazepane-1-carboxamide
CID 5225773
N-(3,4-dimethoxyphenyl)-4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide
CID 136528915
N-(3-chlorophenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
CID 3889106
1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 4638010

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide (CID 42778676) is N-(3-chloro-4-fluorophenyl)-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide is COc1cccc(Cc2nsc(N3CCCN(C(=O)Nc4ccc(F)c(Cl)c4)CC3)n2)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide?
The InChIKey is HULOOQCLWWFZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN5O2S/c1-31-17-5-2-4-15(12-17)13-20-26-22(32-27-20)29-9-3-8-28(10-11-29)21(30)25-16-6-7-19(24)18(23)14-16/h2,4-7,12,14H,3,8-11,13H2,1H3,(H,25,30).
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide?
N-(3-chloro-4-fluorophenyl)-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide has a molecular weight of 475.98 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 42778676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).