(4-methoxyphenyl)-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

C19H18N4O4S — CID 7539186

IUPAC(4-methoxyphenyl)-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(c3nc4ccc([N+](=O)[O-])cc4s3)CC2)cc1
InChIInChI=1S/C19H18N4O4S/c1-27-15-5-2-13(3-6-15)18(24)21-8-10-22(11-9-21)19-20-16-7-4-14(23(25)26)12-17(16)28-19/h2-7,12H,8-11H2,1H3
InChIKeyLBTIGGQNFSONKQ-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.18
Rot. Bonds4

About (4-methoxyphenyl)-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

(4-methoxyphenyl)-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 7539186) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is (4-methoxyphenyl)-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-methoxyphenyl)-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
PubChem CID7539186
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Name(4-methoxyphenyl)-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(c3nc4ccc([N+](=O)[O-])cc4s3)CC2)cc1
InChIInChI=1S/C19H18N4O4S/c1-27-15-5-2-13(3-6-15)18(24)21-8-10-22(11-9-21)19-20-16-7-4-14(23(25)26)12-17(16)28-19/h2-7,12H,8-11H2,1H3
InChIKeyLBTIGGQNFSONKQ-UHFFFAOYSA-N
XLogP3.18
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.18
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

(4-ethylsulfanylphenyl)-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 18577048
[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7539121
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7539068
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43981770
[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 7292567
(3,5-dimethoxyphenyl)-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538973
[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43981778
(3,4-dimethoxyphenyl)-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538977
[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 26843236
[4-(4-methoxybenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 1147872
(4-benzylphenyl)-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41115145
[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 41115711

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of (4-methoxyphenyl)-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (CID 7539186) is (4-methoxyphenyl)-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-methoxyphenyl)-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for (4-methoxyphenyl)-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is COc1ccc(C(=O)N2CCN(c3nc4ccc([N+](=O)[O-])cc4s3)CC2)cc1.
What is the InChIKey of (4-methoxyphenyl)-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is LBTIGGQNFSONKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-27-15-5-2-13(3-6-15)18(24)21-8-10-22(11-9-21)19-20-16-7-4-14(23(25)26)12-17(16)28-19/h2-7,12H,8-11H2,1H3.
What are the key properties of (4-methoxyphenyl)-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
(4-methoxyphenyl)-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 398.44 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 7539186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).