4-chloro-N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-nitrobenzamide

C23H24ClN5O3S — CID 42665123

IUPAC4-chloro-N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-nitrobenzamide
SMILESCc1ccc(Cc2nsc(N3CCC(CNC(=O)c4ccc(Cl)c([N+](=O)[O-])c4)CC3)n2)cc1
InChIInChI=1S/C23H24ClN5O3S/c1-15-2-4-16(5-3-15)12-21-26-23(33-27-21)28-10-8-17(9-11-28)14-25-22(30)18-6-7-19(24)20(13-18)29(31)32/h2-7,13,17H,8-12,14H2,1H3,(H,25,30)
InChIKeyJPKLVRKISPJEBB-UHFFFAOYSA-N
MW486.00 g/mol
LogP4.65
Rot. Bonds7

About 4-chloro-N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-nitrobenzamide

4-chloro-N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-nitrobenzamide (PubChem CID 42665123) has the molecular formula C23H24ClN5O3S and a molecular weight of 486.00 g/mol. Its IUPAC name is 4-chloro-N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-nitrobenzamide
PubChem CID42665123
Molecular FormulaC23H24ClN5O3S
Molecular Weight486.00 g/mol
Exact Mass485.13
IUPAC Name4-chloro-N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-nitrobenzamide
SMILESCc1ccc(Cc2nsc(N3CCC(CNC(=O)c4ccc(Cl)c([N+](=O)[O-])c4)CC3)n2)cc1
InChIInChI=1S/C23H24ClN5O3S/c1-15-2-4-16(5-3-15)12-21-26-23(33-27-21)28-10-8-17(9-11-28)14-25-22(30)18-6-7-19(24)20(13-18)29(31)32/h2-7,13,17H,8-12,14H2,1H3,(H,25,30)
InChIKeyJPKLVRKISPJEBB-UHFFFAOYSA-N
XLogP4.65
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.00
LogP ≤ 54.65
H-Bond Donors ≤ 51
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

3-chloro-N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]benzamide
CID 5197010
4-chloro-N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]benzamide
CID 3986939
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-chloro-3-nitrobenzamide
CID 121109299
N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]thiophene-2-carboxamide
CID 3991578
1-(3-chloro-4-fluorophenyl)-3-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea
CID 4694789
N-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-methoxybenzamide
CID 3915143
N-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-phenylbenzamide
CID 5026608
4-chloro-3-nitro-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzamide
CID 16895983
N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-4-methyl-3-nitrobenzamide
CID 5033788
4-chloro-N-[(4-methylcyclohexyl)methyl]-3-nitrobenzamide
CID 61409750
2-chloro-N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-nitrobenzamide
CID 3946345
(2R)-2-ethyl-N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]hexanamide
CID 7301611

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-nitrobenzamide (CID 42665123) is 4-chloro-N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-nitrobenzamide is Cc1ccc(Cc2nsc(N3CCC(CNC(=O)c4ccc(Cl)c([N+](=O)[O-])c4)CC3)n2)cc1.
What is the InChIKey of 4-chloro-N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-nitrobenzamide?
The InChIKey is JPKLVRKISPJEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O3S/c1-15-2-4-16(5-3-15)12-21-26-23(33-27-21)28-10-8-17(9-11-28)14-25-22(30)18-6-7-19(24)20(13-18)29(31)32/h2-7,13,17H,8-12,14H2,1H3,(H,25,30).
What are the key properties of 4-chloro-N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-nitrobenzamide?
4-chloro-N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-nitrobenzamide has a molecular weight of 486.00 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 42665123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).