N-[(E)-benzylideneamino]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide

C29H30N4O3S2 — CID 44943973

IUPACN-[(E)-benzylideneamino]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
SMILESCCC1CCCCN1S(=O)(=O)c1ccc(C(=O)N(/N=C/c2ccccc2)c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C29H30N4O3S2/c1-3-24-11-7-8-18-32(24)38(35,36)25-15-13-23(14-16-25)28(34)33(30-20-22-9-5-4-6-10-22)29-31-26-17-12-21(2)19-27(26)37-29/h4-6,9-10,12-17,19-20,24H,3,7-8,11,18H2,1-2H3/b30-20+
InChIKeyMSTFGBWOHKRXEK-TWKHWXDSSA-N
MW546.72 g/mol
LogP6.24
Rot. Bonds7

About N-[(E)-benzylideneamino]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide

N-[(E)-benzylideneamino]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 44943973) has the molecular formula C29H30N4O3S2 and a molecular weight of 546.72 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
PubChem CID44943973
Molecular FormulaC29H30N4O3S2
Molecular Weight546.72 g/mol
Exact Mass546.18
IUPAC NameN-[(E)-benzylideneamino]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
SMILESCCC1CCCCN1S(=O)(=O)c1ccc(C(=O)N(/N=C/c2ccccc2)c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C29H30N4O3S2/c1-3-24-11-7-8-18-32(24)38(35,36)25-15-13-23(14-16-25)28(34)33(30-20-22-9-5-4-6-10-22)29-31-26-17-12-21(2)19-27(26)37-29/h4-6,9-10,12-17,19-20,24H,3,7-8,11,18H2,1-2H3/b30-20+
InChIKeyMSTFGBWOHKRXEK-TWKHWXDSSA-N
XLogP6.24
TPSA82.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.72
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-benzylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 16829540
N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 44941471
N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 44941787
N-[2-(dimethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 43958506
N-[2-(diethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 43959258
4-(2-ethylpiperidin-1-yl)sulfonyl-N-[(E)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 44945556
N-[(E)-benzylideneamino]-4-(dimethylsulfamoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44943916
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 44945998
N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 44945122
N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-4-piperidin-1-ylsulfonylbenzamide
CID 44944547
N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonyl-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 16829547
N-(6-methyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44944587

Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of N-[(E)-benzylideneamino]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide (CID 44943973) is N-[(E)-benzylideneamino]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for N-[(E)-benzylideneamino]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide is CCC1CCCCN1S(=O)(=O)c1ccc(C(=O)N(/N=C/c2ccccc2)c2nc3ccc(C)cc3s2)cc1.
What is the InChIKey of N-[(E)-benzylideneamino]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is MSTFGBWOHKRXEK-TWKHWXDSSA-N. The full InChI is InChI=1S/C29H30N4O3S2/c1-3-24-11-7-8-18-32(24)38(35,36)25-15-13-23(14-16-25)28(34)33(30-20-22-9-5-4-6-10-22)29-31-26-17-12-21(2)19-27(26)37-29/h4-6,9-10,12-17,19-20,24H,3,7-8,11,18H2,1-2H3/b30-20+.
What are the key properties of N-[(E)-benzylideneamino]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?
N-[(E)-benzylideneamino]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 546.72 g/mol, XLogP of 6.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 44943973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).