(3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-[[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone

C24H21ClN4O3S2 — CID 22196883

IUPAC(3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-[[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone
SMILESCc1cccc(-c2nc(CN3CCN(C(=O)c4sc5cc([N+](=O)[O-])ccc5c4Cl)CC3)cs2)c1
InChIInChI=1S/C24H21ClN4O3S2/c1-15-3-2-4-16(11-15)23-26-17(14-33-23)13-27-7-9-28(10-8-27)24(30)22-21(25)19-6-5-18(29(31)32)12-20(19)34-22/h2-6,11-12,14H,7-10,13H2,1H3
InChIKeyCUKFTUIXWOBBBF-UHFFFAOYSA-N
MW513.04 g/mol
LogP5.85
Rot. Bonds5

About (3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-[[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone

(3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-[[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone (PubChem CID 22196883) has the molecular formula C24H21ClN4O3S2 and a molecular weight of 513.04 g/mol. Its IUPAC name is (3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-[[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-[[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone
PubChem CID22196883
Molecular FormulaC24H21ClN4O3S2
Molecular Weight513.04 g/mol
Exact Mass512.07
IUPAC Name(3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-[[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone
SMILESCc1cccc(-c2nc(CN3CCN(C(=O)c4sc5cc([N+](=O)[O-])ccc5c4Cl)CC3)cs2)c1
InChIInChI=1S/C24H21ClN4O3S2/c1-15-3-2-4-16(11-15)23-26-17(14-33-23)13-27-7-9-28(10-8-27)24(30)22-21(25)19-6-5-18(29(31)32)12-20(19)34-22/h2-6,11-12,14H,7-10,13H2,1H3
InChIKeyCUKFTUIXWOBBBF-UHFFFAOYSA-N
XLogP5.85
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.04
LogP ≤ 55.85
H-Bond Donors ≤ 50
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-6-nitro-1-benzothiophen-2-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 22196767
(3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 22196774
2-(3-methylphenyl)-4-(pyrrolidin-1-ylmethyl)-1,3-thiazole
CID 22197561
2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 22196873
2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2-chloro-5-nitrophenyl)acetamide
CID 22196869
methyl 2-[[2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
CID 22196819
4-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-(3-methylphenyl)-1,3-thiazole
CID 22197125
methyl 2-[[2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 22196820
methyl 2-[[2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 22196822
2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 22196786
(3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 22772753
3-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 17379107

Frequently Asked Questions

What is the IUPAC name of (3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-[[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone?
The IUPAC name of (3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-[[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone (CID 22196883) is (3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-[[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-[[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for (3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-[[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone is Cc1cccc(-c2nc(CN3CCN(C(=O)c4sc5cc([N+](=O)[O-])ccc5c4Cl)CC3)cs2)c1.
What is the InChIKey of (3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-[[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone?
The InChIKey is CUKFTUIXWOBBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O3S2/c1-15-3-2-4-16(11-15)23-26-17(14-33-23)13-27-7-9-28(10-8-27)24(30)22-21(25)19-6-5-18(29(31)32)12-20(19)34-22/h2-6,11-12,14H,7-10,13H2,1H3.
What are the key properties of (3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-[[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone?
(3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-[[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone has a molecular weight of 513.04 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-[[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 22196883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).