4-(4-methylpiperidin-1-yl)-N-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide

C20H23N7O3S2 — CID 46579367

IUPAC4-(4-methylpiperidin-1-yl)-N-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide
SMILESCC1CCN(c2ccc(C(=O)Nc3nc(Cc4n[nH]c(=S)n4C)cs3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H23N7O3S2/c1-12-5-7-26(8-6-12)15-4-3-13(9-16(15)27(29)30)18(28)22-19-21-14(11-32-19)10-17-23-24-20(31)25(17)2/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,24,31)(H,21,22,28)
InChIKeyWISGQDBKJIQJSX-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.92
Rot. Bonds6

About 4-(4-methylpiperidin-1-yl)-N-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide

4-(4-methylpiperidin-1-yl)-N-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide (PubChem CID 46579367) has the molecular formula C20H23N7O3S2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 4-(4-methylpiperidin-1-yl)-N-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(4-methylpiperidin-1-yl)-N-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide
PubChem CID46579367
Molecular FormulaC20H23N7O3S2
Molecular Weight473.58 g/mol
Exact Mass473.13
IUPAC Name4-(4-methylpiperidin-1-yl)-N-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide
SMILESCC1CCN(c2ccc(C(=O)Nc3nc(Cc4n[nH]c(=S)n4C)cs3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H23N7O3S2/c1-12-5-7-26(8-6-12)15-4-3-13(9-16(15)27(29)30)18(28)22-19-21-14(11-32-19)10-17-23-24-20(31)25(17)2/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,24,31)(H,21,22,28)
InChIKeyWISGQDBKJIQJSX-UHFFFAOYSA-N
XLogP3.92
TPSA121.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-(4-methylpiperidin-1-yl)-N-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]-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-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 24650276
3-methyl-N-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]benzamide
CID 46579335
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 4544483
2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]-1,3-thiazole-5-carboxamide
CID 25333334
N-(4-acetyl-1,3-thiazol-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 55435383
3-nitro-4-piperidin-1-yl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide
CID 3388977
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 17274373
2-[2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]phenyl]acetic acid
CID 119353096
N-butyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 4805638
4-(4-methylazepan-1-yl)-3-nitrobenzoic acid
CID 63624097
N-(2-cyanophenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 17274637
N-(2,3-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 4842911

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperidin-1-yl)-N-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide?
The IUPAC name of 4-(4-methylpiperidin-1-yl)-N-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide (CID 46579367) is 4-(4-methylpiperidin-1-yl)-N-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-(4-methylpiperidin-1-yl)-N-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide?
The canonical SMILES for 4-(4-methylpiperidin-1-yl)-N-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide is CC1CCN(c2ccc(C(=O)Nc3nc(Cc4n[nH]c(=S)n4C)cs3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(4-methylpiperidin-1-yl)-N-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide?
The InChIKey is WISGQDBKJIQJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O3S2/c1-12-5-7-26(8-6-12)15-4-3-13(9-16(15)27(29)30)18(28)22-19-21-14(11-32-19)10-17-23-24-20(31)25(17)2/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,24,31)(H,21,22,28).
What are the key properties of 4-(4-methylpiperidin-1-yl)-N-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide?
4-(4-methylpiperidin-1-yl)-N-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide has a molecular weight of 473.58 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperidin-1-yl)-N-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 46579367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).