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

C22H23Cl2N5OS — CID 3927519

IUPACN-(3-chloro-4-methylphenyl)-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCCN(c3nc(Cc4ccc(Cl)cc4)ns3)CC2)cc1Cl
InChIInChI=1S/C22H23Cl2N5OS/c1-15-3-8-18(14-19(15)24)25-21(30)28-9-2-10-29(12-11-28)22-26-20(27-31-22)13-16-4-6-17(23)7-5-16/h3-8,14H,2,9-13H2,1H3,(H,25,30)
InChIKeyIXARDZBUHXSQDT-UHFFFAOYSA-N
MW476.43 g/mol
LogP5.49
Rot. Bonds4

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

N-(3-chloro-4-methylphenyl)-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide (PubChem CID 3927519) has the molecular formula C22H23Cl2N5OS and a molecular weight of 476.43 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide
PubChem CID3927519
Molecular FormulaC22H23Cl2N5OS
Molecular Weight476.43 g/mol
Exact Mass475.10
IUPAC NameN-(3-chloro-4-methylphenyl)-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCCN(c3nc(Cc4ccc(Cl)cc4)ns3)CC2)cc1Cl
InChIInChI=1S/C22H23Cl2N5OS/c1-15-3-8-18(14-19(15)24)25-21(30)28-9-2-10-29(12-11-28)22-26-20(27-31-22)13-16-4-6-17(23)7-5-16/h3-8,14H,2,9-13H2,1H3,(H,25,30)
InChIKeyIXARDZBUHXSQDT-UHFFFAOYSA-N
XLogP5.49
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.43
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 3891439
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-methoxyphenyl)piperazine-1-carboxamide
CID 5131172
N-(3-chloro-4-fluorophenyl)-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide
CID 42778676
N-(3-chlorophenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
CID 3889106
N-(4-bromophenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide
CID 4590990
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-ethylpiperazine-1-carboxamide
CID 4242322
4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide
CID 133495092
4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 4012627
4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(4-methylsulfanylphenyl)-1,4-diazepane-1-carboxamide
CID 5225773
[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-cyclobutylmethanone
CID 3981910

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide (CID 3927519) is N-(3-chloro-4-methylphenyl)-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide is Cc1ccc(NC(=O)N2CCCN(c3nc(Cc4ccc(Cl)cc4)ns3)CC2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide?
The InChIKey is IXARDZBUHXSQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N5OS/c1-15-3-8-18(14-19(15)24)25-21(30)28-9-2-10-29(12-11-28)22-26-20(27-31-22)13-16-4-6-17(23)7-5-16/h3-8,14H,2,9-13H2,1H3,(H,25,30).
What are the key properties of N-(3-chloro-4-methylphenyl)-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide?
N-(3-chloro-4-methylphenyl)-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide has a molecular weight of 476.43 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 3927519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).