4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(2,4-dimethoxyphenyl)-1,4-diazepane-1-carboxamide

C23H26ClN5O3S — CID 3873509

IUPAC4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(2,4-dimethoxyphenyl)-1,4-diazepane-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCCN(c3nc(Cc4ccc(Cl)cc4)ns3)CC2)c(OC)c1
InChIInChI=1S/C23H26ClN5O3S/c1-31-18-8-9-19(20(15-18)32-2)25-22(30)28-10-3-11-29(13-12-28)23-26-21(27-33-23)14-16-4-6-17(24)7-5-16/h4-9,15H,3,10-14H2,1-2H3,(H,25,30)
InChIKeyMOSCCTWSRQMUEM-UHFFFAOYSA-N
MW488.01 g/mol
LogP4.54
Rot. Bonds6

About 4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(2,4-dimethoxyphenyl)-1,4-diazepane-1-carboxamide

4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(2,4-dimethoxyphenyl)-1,4-diazepane-1-carboxamide (PubChem CID 3873509) has the molecular formula C23H26ClN5O3S and a molecular weight of 488.01 g/mol. Its IUPAC name is 4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(2,4-dimethoxyphenyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(2,4-dimethoxyphenyl)-1,4-diazepane-1-carboxamide
PubChem CID3873509
Molecular FormulaC23H26ClN5O3S
Molecular Weight488.01 g/mol
Exact Mass487.14
IUPAC Name4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(2,4-dimethoxyphenyl)-1,4-diazepane-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCCN(c3nc(Cc4ccc(Cl)cc4)ns3)CC2)c(OC)c1
InChIInChI=1S/C23H26ClN5O3S/c1-31-18-8-9-19(20(15-18)32-2)25-22(30)28-10-3-11-29(13-12-28)23-26-21(27-33-23)14-16-4-6-17(24)7-5-16/h4-9,15H,3,10-14H2,1-2H3,(H,25,30)
InChIKeyMOSCCTWSRQMUEM-UHFFFAOYSA-N
XLogP4.54
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.01
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,4-dimethoxyphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
CID 4692021
4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 5131172
1-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(2,4-dimethoxyphenyl)urea
CID 3970732
4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 3588808
4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 3891439
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-benzyl-1,2,4-thiadiazol-5-yl)-N-(2-methoxyphenyl)piperazine-1-carboxamide
CID 3979772
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-[(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
4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(3,4-difluorophenyl)piperazine-1-carboxamide
CID 4306570
N-(3-methoxyphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
CID 4541596

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(2,4-dimethoxyphenyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(2,4-dimethoxyphenyl)-1,4-diazepane-1-carboxamide (CID 3873509) is 4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(2,4-dimethoxyphenyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(2,4-dimethoxyphenyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(2,4-dimethoxyphenyl)-1,4-diazepane-1-carboxamide is COc1ccc(NC(=O)N2CCCN(c3nc(Cc4ccc(Cl)cc4)ns3)CC2)c(OC)c1.
What is the InChIKey of 4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(2,4-dimethoxyphenyl)-1,4-diazepane-1-carboxamide?
The InChIKey is MOSCCTWSRQMUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O3S/c1-31-18-8-9-19(20(15-18)32-2)25-22(30)28-10-3-11-29(13-12-28)23-26-21(27-33-23)14-16-4-6-17(24)7-5-16/h4-9,15H,3,10-14H2,1-2H3,(H,25,30).
What are the key properties of 4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(2,4-dimethoxyphenyl)-1,4-diazepane-1-carboxamide?
4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(2,4-dimethoxyphenyl)-1,4-diazepane-1-carboxamide has a molecular weight of 488.01 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(2,4-dimethoxyphenyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 3873509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).