N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide

C27H26N4O4S2 — CID 44945122

IUPACN-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
SMILESCOc1ccc2nc(N(/N=C/c3ccccc3)C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)sc2c1
InChIInChI=1S/C27H26N4O4S2/c1-35-22-12-15-24-25(18-22)36-27(29-24)31(28-19-20-8-4-2-5-9-20)26(32)21-10-13-23(14-11-21)37(33,34)30-16-6-3-7-17-30/h2,4-5,8-15,18-19H,3,6-7,16-17H2,1H3/b28-19+
InChIKeySIEJMKALIINIDN-TURZUDJPSA-N
MW534.66 g/mol
LogP5.16
Rot. Bonds7

About N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide

N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide (PubChem CID 44945122) has the molecular formula C27H26N4O4S2 and a molecular weight of 534.66 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
PubChem CID44945122
Molecular FormulaC27H26N4O4S2
Molecular Weight534.66 g/mol
Exact Mass534.14
IUPAC NameN-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
SMILESCOc1ccc2nc(N(/N=C/c3ccccc3)C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)sc2c1
InChIInChI=1S/C27H26N4O4S2/c1-35-22-12-15-24-25(18-22)36-27(29-24)31(28-19-20-8-4-2-5-9-20)26(32)21-10-13-23(14-11-21)37(33,34)30-16-6-3-7-17-30/h2,4-5,8-15,18-19H,3,6-7,16-17H2,1H3/b28-19+
InChIKeySIEJMKALIINIDN-TURZUDJPSA-N
XLogP5.16
TPSA92.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 44945217
4-(azepan-1-ylsulfonyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 44943547
N-[(E)-benzylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 16829540
4-(azepan-1-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 44945595
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-morpholin-4-ylsulfonylbenzamide
CID 44945956
4-(azepan-1-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 44946162
N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
CID 44945861
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 44945982
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
4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 44941739
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenoxybenzamide
CID 44946006

Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide (CID 44945122) is N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide is COc1ccc2nc(N(/N=C/c3ccccc3)C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)sc2c1.
What is the InChIKey of N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide?
The InChIKey is SIEJMKALIINIDN-TURZUDJPSA-N. The full InChI is InChI=1S/C27H26N4O4S2/c1-35-22-12-15-24-25(18-22)36-27(29-24)31(28-19-20-8-4-2-5-9-20)26(32)21-10-13-23(14-11-21)37(33,34)30-16-6-3-7-17-30/h2,4-5,8-15,18-19H,3,6-7,16-17H2,1H3/b28-19+.
What are the key properties of N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide?
N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide has a molecular weight of 534.66 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 44945122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).