2-(4-methylpiperidin-1-yl)-5-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide

C21H21N5O3S — CID 27991509

IUPAC2-(4-methylpiperidin-1-yl)-5-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)Nc2nnc(-c3ccccc3)s2)CC1
InChIInChI=1S/C21H21N5O3S/c1-14-9-11-25(12-10-14)18-8-7-16(26(28)29)13-17(18)19(27)22-21-24-23-20(30-21)15-5-3-2-4-6-15/h2-8,13-14H,9-12H2,1H3,(H,22,24,27)
InChIKeyLRGLGQBESRRNPI-UHFFFAOYSA-N
MW423.50 g/mol
LogP4.60
Rot. Bonds5

About 2-(4-methylpiperidin-1-yl)-5-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide

2-(4-methylpiperidin-1-yl)-5-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 27991509) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is 2-(4-methylpiperidin-1-yl)-5-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name2-(4-methylpiperidin-1-yl)-5-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID27991509
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC Name2-(4-methylpiperidin-1-yl)-5-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)Nc2nnc(-c3ccccc3)s2)CC1
InChIInChI=1S/C21H21N5O3S/c1-14-9-11-25(12-10-14)18-8-7-16(26(28)29)13-17(18)19(27)22-21-24-23-20(30-21)15-5-3-2-4-6-15/h2-8,13-14H,9-12H2,1H3,(H,22,24,27)
InChIKeyLRGLGQBESRRNPI-UHFFFAOYSA-N
XLogP4.60
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 30584271
2-methyl-3-[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]amino]benzoic acid
CID 28674359
N-(4-carbamoylphenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 26252989
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide
CID 5298949
N-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 2906813
N-(3,4-dimethoxyphenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 26364765
N-(2,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 9209368
N-(2,5-difluorophenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 26360859
N-(2-hydroxyethyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 78794586
N-[3-(dimethylcarbamoyl)phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 55529341
N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 38333011
N-methyl-2-(3-methylpyrrolidin-1-yl)-5-nitrobenzamide
CID 86879051

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperidin-1-yl)-5-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 2-(4-methylpiperidin-1-yl)-5-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide (CID 27991509) is 2-(4-methylpiperidin-1-yl)-5-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 2-(4-methylpiperidin-1-yl)-5-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 2-(4-methylpiperidin-1-yl)-5-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide is CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)Nc2nnc(-c3ccccc3)s2)CC1.
What is the InChIKey of 2-(4-methylpiperidin-1-yl)-5-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is LRGLGQBESRRNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-14-9-11-25(12-10-14)18-8-7-16(26(28)29)13-17(18)19(27)22-21-24-23-20(30-21)15-5-3-2-4-6-15/h2-8,13-14H,9-12H2,1H3,(H,22,24,27).
What are the key properties of 2-(4-methylpiperidin-1-yl)-5-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide?
2-(4-methylpiperidin-1-yl)-5-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 423.50 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperidin-1-yl)-5-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 27991509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).