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

C21H20ClN5O4S — CID 42757863

IUPACN-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-nitrobenzamide
SMILESCCC(C)C(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1nnc(-c2cccc(Cl)c2)s1
InChIInChI=1S/C21H20ClN5O4S/c1-3-12(2)17(23-18(28)13-6-5-9-16(11-13)27(30)31)19(29)24-21-26-25-20(32-21)14-7-4-8-15(22)10-14/h4-12,17H,3H2,1-2H3,(H,23,28)(H,24,26,29)
InChIKeyLDVOARLPTAUHAX-UHFFFAOYSA-N
MW473.94 g/mol
LogP4.55
Rot. Bonds8

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

N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-nitrobenzamide (PubChem CID 42757863) has the molecular formula C21H20ClN5O4S and a molecular weight of 473.94 g/mol. Its IUPAC name is N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-nitrobenzamide
PubChem CID42757863
Molecular FormulaC21H20ClN5O4S
Molecular Weight473.94 g/mol
Exact Mass473.09
IUPAC NameN-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-nitrobenzamide
SMILESCCC(C)C(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1nnc(-c2cccc(Cl)c2)s1
InChIInChI=1S/C21H20ClN5O4S/c1-3-12(2)17(23-18(28)13-6-5-9-16(11-13)27(30)31)19(29)24-21-26-25-20(32-21)14-7-4-8-15(22)10-14/h4-12,17H,3H2,1-2H3,(H,23,28)(H,24,26,29)
InChIKeyLDVOARLPTAUHAX-UHFFFAOYSA-N
XLogP4.55
TPSA127.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.94
LogP ≤ 54.55
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'}

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Related Compounds

N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-methyl-3-nitrobenzamide
CID 4675401
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
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
N-[(2R,3S)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentan-2-yl]benzamide
CID 7361927
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
(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
4-chloro-N-[(2S,3S)-3-methyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxopentan-2-yl]benzamide
CID 24539912

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]-3-nitrobenzamide?
The IUPAC name of N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-nitrobenzamide (CID 42757863) is N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-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]-3-nitrobenzamide?
The canonical SMILES for N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-nitrobenzamide is CCC(C)C(NC(=O)c1cccc([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]-3-nitrobenzamide?
The InChIKey is LDVOARLPTAUHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O4S/c1-3-12(2)17(23-18(28)13-6-5-9-16(11-13)27(30)31)19(29)24-21-26-25-20(32-21)14-7-4-8-15(22)10-14/h4-12,17H,3H2,1-2H3,(H,23,28)(H,24,26,29).
What are the key properties of N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-nitrobenzamide?
N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-nitrobenzamide has a molecular weight of 473.94 g/mol, XLogP of 4.55, 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]-3-nitrobenzamide is sourced from PubChem (CID 42757863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).