[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone

C23H25N5O4S — CID 43982896

IUPAC[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
SMILESCc1ccc2nc(N3CCN(C(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)CC3)sc2c1
InChIInChI=1S/C23H25N5O4S/c1-16-2-4-18-21(14-16)33-23(24-18)27-8-6-26(7-9-27)22(29)17-3-5-19(20(15-17)28(30)31)25-10-12-32-13-11-25/h2-5,14-15H,6-13H2,1H3
InChIKeyXZGGEIPRHUCJFS-UHFFFAOYSA-N
MW467.55 g/mol
LogP3.31
Rot. Bonds4

About [4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone

[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone (PubChem CID 43982896) has the molecular formula C23H25N5O4S and a molecular weight of 467.55 g/mol. Its IUPAC name is [4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
PubChem CID43982896
Molecular FormulaC23H25N5O4S
Molecular Weight467.55 g/mol
Exact Mass467.16
IUPAC Name[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
SMILESCc1ccc2nc(N3CCN(C(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)CC3)sc2c1
InChIInChI=1S/C23H25N5O4S/c1-16-2-4-18-21(14-16)33-23(24-18)27-8-6-26(7-9-27)22(29)17-3-5-19(20(15-17)28(30)31)25-10-12-32-13-11-25/h2-5,14-15H,6-13H2,1H3
InChIKeyXZGGEIPRHUCJFS-UHFFFAOYSA-N
XLogP3.31
TPSA92.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

2,1,3-benzothiadiazol-5-yl-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 121083114
[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 108731798
[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 108729655
1,3-benzothiazol-6-yl-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538890
[4-(4-fluorophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 9081821
(4-ethylsulfanylphenyl)-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7579353
(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-(4-propylpiperazin-1-yl)methanone
CID 20889798
[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 108731180
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 17116481
[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 172903276
[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 108736884
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16830075

Frequently Asked Questions

What is the IUPAC name of [4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone?
The IUPAC name of [4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone (CID 43982896) is [4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone.
What is the SMILES notation for [4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone?
The canonical SMILES for [4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone is Cc1ccc2nc(N3CCN(C(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)CC3)sc2c1.
What is the InChIKey of [4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone?
The InChIKey is XZGGEIPRHUCJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4S/c1-16-2-4-18-21(14-16)33-23(24-18)27-8-6-26(7-9-27)22(29)17-3-5-19(20(15-17)28(30)31)25-10-12-32-13-11-25/h2-5,14-15H,6-13H2,1H3.
What are the key properties of [4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone?
[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone has a molecular weight of 467.55 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone is sourced from PubChem (CID 43982896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).