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

C20H21N4O3S+ — CID 8797010

IUPAC[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(3-methyl-4-nitrophenyl)methanone
SMILESCc1cc(C(=O)N2CC[NH+](Cc3nc4ccccc4s3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H20N4O3S/c1-14-12-15(6-7-17(14)24(26)27)20(25)23-10-8-22(9-11-23)13-19-21-16-4-2-3-5-18(16)28-19/h2-7,12H,8-11,13H2,1H3/p+1
InChIKeyURMHXRZJNTXWLK-UHFFFAOYSA-O
MW397.48 g/mol
LogP2.05
Rot. Bonds4

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

[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(3-methyl-4-nitrophenyl)methanone (PubChem CID 8797010) has the molecular formula C20H21N4O3S+ and a molecular weight of 397.48 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(3-methyl-4-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(3-methyl-4-nitrophenyl)methanone
PubChem CID8797010
Molecular FormulaC20H21N4O3S+
Molecular Weight397.48 g/mol
Exact Mass397.13
IUPAC Name[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(3-methyl-4-nitrophenyl)methanone
SMILESCc1cc(C(=O)N2CC[NH+](Cc3nc4ccccc4s3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H20N4O3S/c1-14-12-15(6-7-17(14)24(26)27)20(25)23-10-8-22(9-11-23)13-19-21-16-4-2-3-5-18(16)28-19/h2-7,12H,8-11,13H2,1H3/p+1
InChIKeyURMHXRZJNTXWLK-UHFFFAOYSA-O
XLogP2.05
TPSA80.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(2,3-dihydro-1H-inden-5-yl)methanone
CID 9011497
(3-methyl-4-nitrophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9194142
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(3-pyrrol-1-ylphenyl)methanone
CID 9225940
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(2-methylquinolin-4-yl)methanone
CID 9166164
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 8796625
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 8796628
N-(2,6-dimethylphenyl)-2-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-ium-1-yl]acetamide
CID 9021440
(3-methyl-4-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1121255
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-naphthalen-2-yloxyethanone
CID 8797095
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(4-methoxyphenyl)ethanone
CID 8796976
2-[[4-(6-nitro-3-pyridinyl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole
CID 8933129
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(2-fluorophenyl)sulfanylethanone
CID 9237945

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(3-methyl-4-nitrophenyl)methanone?
The IUPAC name of [4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(3-methyl-4-nitrophenyl)methanone (CID 8797010) is [4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(3-methyl-4-nitrophenyl)methanone.
What is the SMILES notation for [4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(3-methyl-4-nitrophenyl)methanone?
The canonical SMILES for [4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(3-methyl-4-nitrophenyl)methanone is Cc1cc(C(=O)N2CC[NH+](Cc3nc4ccccc4s3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of [4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(3-methyl-4-nitrophenyl)methanone?
The InChIKey is URMHXRZJNTXWLK-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20N4O3S/c1-14-12-15(6-7-17(14)24(26)27)20(25)23-10-8-22(9-11-23)13-19-21-16-4-2-3-5-18(16)28-19/h2-7,12H,8-11,13H2,1H3/p+1.
What are the key properties of [4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(3-methyl-4-nitrophenyl)methanone?
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(3-methyl-4-nitrophenyl)methanone has a molecular weight of 397.48 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(3-methyl-4-nitrophenyl)methanone is sourced from PubChem (CID 8797010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).