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

C22H22ClN5O4S — CID 42778654

IUPAC(4-chloro-3-nitrophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
SMILESCOc1cccc(Cc2nsc(N3CCCN(C(=O)c4ccc(Cl)c([N+](=O)[O-])c4)CC3)n2)c1
InChIInChI=1S/C22H22ClN5O4S/c1-32-17-5-2-4-15(12-17)13-20-24-22(33-25-20)27-9-3-8-26(10-11-27)21(29)16-6-7-18(23)19(14-16)28(30)31/h2,4-7,12,14H,3,8-11,13H2,1H3
InChIKeyFNPVGEFPUNFDCZ-UHFFFAOYSA-N
MW487.97 g/mol
LogP4.05
Rot. Bonds6

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

(4-chloro-3-nitrophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone (PubChem CID 42778654) has the molecular formula C22H22ClN5O4S and a molecular weight of 487.97 g/mol. Its IUPAC name is (4-chloro-3-nitrophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-3-nitrophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
PubChem CID42778654
Molecular FormulaC22H22ClN5O4S
Molecular Weight487.97 g/mol
Exact Mass487.11
IUPAC Name(4-chloro-3-nitrophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
SMILESCOc1cccc(Cc2nsc(N3CCCN(C(=O)c4ccc(Cl)c([N+](=O)[O-])c4)CC3)n2)c1
InChIInChI=1S/C22H22ClN5O4S/c1-32-17-5-2-4-15(12-17)13-20-24-22(33-25-20)27-9-3-8-26(10-11-27)21(29)16-6-7-18(23)19(14-16)28(30)31/h2,4-7,12,14H,3,8-11,13H2,1H3
InChIKeyFNPVGEFPUNFDCZ-UHFFFAOYSA-N
XLogP4.05
TPSA101.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.97
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4-chloro-3-nitrophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,4-dichlorophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 42778643
[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 71989309
N-(3-chloro-4-fluorophenyl)-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide
CID 42778676
(3,4-dichlorophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone
CID 42665116
(3-chlorophenyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
CID 133328581
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 3628935
[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 42665100
1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 4638010
3,4-dichloro-N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]benzamide
CID 3530614
[4-(2-chlorophenyl)piperazin-1-yl]-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone
CID 3903383
3-[(3-methoxyphenyl)methyl]-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole
CID 7330849
2-chloro-N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-nitrobenzamide
CID 3946345

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-nitrophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-chloro-3-nitrophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone (CID 42778654) is (4-chloro-3-nitrophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-chloro-3-nitrophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-chloro-3-nitrophenyl)-[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)c([N+](=O)[O-])c4)CC3)n2)c1.
What is the InChIKey of (4-chloro-3-nitrophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone?
The InChIKey is FNPVGEFPUNFDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O4S/c1-32-17-5-2-4-15(12-17)13-20-24-22(33-25-20)27-9-3-8-26(10-11-27)21(29)16-6-7-18(23)19(14-16)28(30)31/h2,4-7,12,14H,3,8-11,13H2,1H3.
What are the key properties of (4-chloro-3-nitrophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone?
(4-chloro-3-nitrophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone has a molecular weight of 487.97 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-nitrophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 42778654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).