N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-methyl-3-nitrobenzamide

C22H22ClN5O4S — CID 4675401

IUPACN-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-methyl-3-nitrobenzamide
SMILESCCC(C)C(NC(=O)c1ccc(C)c([N+](=O)[O-])c1)C(=O)Nc1nnc(-c2cccc(Cl)c2)s1
InChIInChI=1S/C22H22ClN5O4S/c1-4-12(2)18(24-19(29)14-9-8-13(3)17(11-14)28(31)32)20(30)25-22-27-26-21(33-22)15-6-5-7-16(23)10-15/h5-12,18H,4H2,1-3H3,(H,24,29)(H,25,27,30)
InChIKeyJDKGURTZAKTKMR-UHFFFAOYSA-N
MW487.97 g/mol
LogP4.86
Rot. Bonds8

About N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-methyl-3-nitrobenzamide

N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-methyl-3-nitrobenzamide (PubChem CID 4675401) has the molecular formula C22H22ClN5O4S and a molecular weight of 487.97 g/mol. Its IUPAC name is N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-methyl-3-nitrobenzamide
PubChem CID4675401
Molecular FormulaC22H22ClN5O4S
Molecular Weight487.97 g/mol
Exact Mass487.11
IUPAC NameN-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-methyl-3-nitrobenzamide
SMILESCCC(C)C(NC(=O)c1ccc(C)c([N+](=O)[O-])c1)C(=O)Nc1nnc(-c2cccc(Cl)c2)s1
InChIInChI=1S/C22H22ClN5O4S/c1-4-12(2)18(24-19(29)14-9-8-13(3)17(11-14)28(31)32)20(30)25-22-27-26-21(33-22)15-6-5-7-16(23)10-15/h5-12,18H,4H2,1-3H3,(H,24,29)(H,25,27,30)
InChIKeyJDKGURTZAKTKMR-UHFFFAOYSA-N
XLogP4.86
TPSA127.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.97
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-methyl-3-nitrobenzamide 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

N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-nitrobenzamide
CID 42757863
4-bromo-N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 5022459
N-[1-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-chlorobenzamide
CID 3946522
(2S,3R)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 92517064
N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-methoxybenzamide
CID 42757881
N-[1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3,5-dichlorobenzamide
CID 42662270
3-chloro-N-[3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide
CID 5046110
N-[(2R,3S)-1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]cyclopentanecarboxamide
CID 7297670
N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[[2-(4-fluorophenyl)acetyl]amino]-3-methylpentanamide
CID 3584275
N-[(2R,3S)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentan-2-yl]benzamide
CID 7361927
(2S,3S)-2-[(4-bromophenyl)carbamoylamino]-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 98370144
3,5-dichloro-N-[(2S,3R)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 93100064

Frequently Asked Questions

What is the IUPAC name of N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-methyl-3-nitrobenzamide (CID 4675401) is N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-methyl-3-nitrobenzamide is CCC(C)C(NC(=O)c1ccc(C)c([N+](=O)[O-])c1)C(=O)Nc1nnc(-c2cccc(Cl)c2)s1.
What is the InChIKey of N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-methyl-3-nitrobenzamide?
The InChIKey is JDKGURTZAKTKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O4S/c1-4-12(2)18(24-19(29)14-9-8-13(3)17(11-14)28(31)32)20(30)25-22-27-26-21(33-22)15-6-5-7-16(23)10-15/h5-12,18H,4H2,1-3H3,(H,24,29)(H,25,27,30).
What are the key properties of N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-methyl-3-nitrobenzamide?
N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-methyl-3-nitrobenzamide has a molecular weight of 487.97 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 4675401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).