4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide

C30H32N4O5S2 — CID 44945982

IUPAC4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1ccc(/C=N/N(C(=O)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2)c2nc3ccc(OC)cc3s2)cc1
InChIInChI=1S/C30H32N4O5S2/c1-20-15-21(2)19-33(18-20)41(36,37)26-12-7-23(8-13-26)29(35)34(31-17-22-5-9-24(38-3)10-6-22)30-32-27-14-11-25(39-4)16-28(27)40-30/h5-14,16-17,20-21H,15,18-19H2,1-4H3/b31-17+
InChIKeyXHTLOZFXBKOBRV-KBVAKVRCSA-N
MW592.74 g/mol
LogP5.66
Rot. Bonds8

About 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide

4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide (PubChem CID 44945982) has the molecular formula C30H32N4O5S2 and a molecular weight of 592.74 g/mol. Its IUPAC name is 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
PubChem CID44945982
Molecular FormulaC30H32N4O5S2
Molecular Weight592.74 g/mol
Exact Mass592.18
IUPAC Name4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1ccc(/C=N/N(C(=O)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2)c2nc3ccc(OC)cc3s2)cc1
InChIInChI=1S/C30H32N4O5S2/c1-20-15-21(2)19-33(18-20)41(36,37)26-12-7-23(8-13-26)29(35)34(31-17-22-5-9-24(38-3)10-6-22)30-32-27-14-11-25(39-4)16-28(27)40-30/h5-14,16-17,20-21H,15,18-19H2,1-4H3/b31-17+
InChIKeyXHTLOZFXBKOBRV-KBVAKVRCSA-N
XLogP5.66
TPSA101.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.74
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 44945440
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-morpholin-4-ylsulfonylbenzamide
CID 44945956
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 44945998
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44945807
N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 44945217
N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 44945122
N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
CID 44945861
4-(azepan-1-ylsulfonyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 44943547
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide
CID 44945936
4-[cyclohexyl(methyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 44946014
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 44941567
4-(azepan-1-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 44945595

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide (CID 44945982) is 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide is COc1ccc(/C=N/N(C(=O)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2)c2nc3ccc(OC)cc3s2)cc1.
What is the InChIKey of 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide?
The InChIKey is XHTLOZFXBKOBRV-KBVAKVRCSA-N. The full InChI is InChI=1S/C30H32N4O5S2/c1-20-15-21(2)19-33(18-20)41(36,37)26-12-7-23(8-13-26)29(35)34(31-17-22-5-9-24(38-3)10-6-22)30-32-27-14-11-25(39-4)16-28(27)40-30/h5-14,16-17,20-21H,15,18-19H2,1-4H3/b31-17+.
What are the key properties of 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide?
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide has a molecular weight of 592.74 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 44945982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).