2-chloro-4-nitro-N-[2-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl]benzamide

C21H18ClN5O4S — CID 24675826

IUPAC2-chloro-4-nitro-N-[2-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl]benzamide
SMILESO=C(Nc1ccccc1C(=O)N1CCN(c2nccs2)CC1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C21H18ClN5O4S/c22-17-13-14(27(30)31)5-6-15(17)19(28)24-18-4-2-1-3-16(18)20(29)25-8-10-26(11-9-25)21-23-7-12-32-21/h1-7,12-13H,8-11H2,(H,24,28)
InChIKeyRWSLVOPDJJATHH-UHFFFAOYSA-N
MW471.93 g/mol
LogP3.92
Rot. Bonds5

About 2-chloro-4-nitro-N-[2-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl]benzamide

2-chloro-4-nitro-N-[2-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl]benzamide (PubChem CID 24675826) has the molecular formula C21H18ClN5O4S and a molecular weight of 471.93 g/mol. Its IUPAC name is 2-chloro-4-nitro-N-[2-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-nitro-N-[2-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl]benzamide
PubChem CID24675826
Molecular FormulaC21H18ClN5O4S
Molecular Weight471.93 g/mol
Exact Mass471.08
IUPAC Name2-chloro-4-nitro-N-[2-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl]benzamide
SMILESO=C(Nc1ccccc1C(=O)N1CCN(c2nccs2)CC1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C21H18ClN5O4S/c22-17-13-14(27(30)31)5-6-15(17)19(28)24-18-4-2-1-3-16(18)20(29)25-8-10-26(11-9-25)21-23-7-12-32-21/h1-7,12-13H,8-11H2,(H,24,28)
InChIKeyRWSLVOPDJJATHH-UHFFFAOYSA-N
XLogP3.92
TPSA108.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.93
LogP ≤ 53.92
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

2-bromo-N-[2-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl]benzamide
CID 39507528
2-chloro-4-nitro-N-[2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl]benzamide
CID 37264034
2-chloro-N-[2-(3-hydroxypiperidine-1-carbonyl)phenyl]-4-nitrobenzamide
CID 78837706
2-chloro-N-[2-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine-1-carbonyl]phenyl]-4-nitrobenzamide
CID 134063468
2-chloro-N-[2-(morpholine-4-carbonyl)phenyl]-5-nitrobenzamide
CID 4676090
[2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 34005334
N-(2-acetylphenyl)-2-chloro-4-nitrobenzamide
CID 8749599
2-chloro-4-nitro-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide
CID 8795566
2-chloro-N-(3-chloro-2-pyrrolidin-1-ylphenyl)-4-nitrobenzamide
CID 5034506
[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone
CID 7936754
2-chloro-4-nitro-N-[2-(1-thiophen-2-ylethylcarbamoyl)phenyl]benzamide
CID 112766127
(2-chloro-4-nitrophenyl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 8779419

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitro-N-[2-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl]benzamide?
The IUPAC name of 2-chloro-4-nitro-N-[2-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl]benzamide (CID 24675826) is 2-chloro-4-nitro-N-[2-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl]benzamide.
What is the SMILES notation for 2-chloro-4-nitro-N-[2-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl]benzamide?
The canonical SMILES for 2-chloro-4-nitro-N-[2-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl]benzamide is O=C(Nc1ccccc1C(=O)N1CCN(c2nccs2)CC1)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-4-nitro-N-[2-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl]benzamide?
The InChIKey is RWSLVOPDJJATHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O4S/c22-17-13-14(27(30)31)5-6-15(17)19(28)24-18-4-2-1-3-16(18)20(29)25-8-10-26(11-9-25)21-23-7-12-32-21/h1-7,12-13H,8-11H2,(H,24,28).
What are the key properties of 2-chloro-4-nitro-N-[2-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl]benzamide?
2-chloro-4-nitro-N-[2-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl]benzamide has a molecular weight of 471.93 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-nitro-N-[2-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl]benzamide is sourced from PubChem (CID 24675826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).