N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]-6-[2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanamide

C44H50N5O2S+ — CID 44599054

IUPACN-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]-6-[2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanamide
SMILESCCN1/C(=C\C=C\C=C\C2=[N+](CCCCCC(=O)NCCCOc3ccc4nc(C#N)sc4c3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C44H49N5O2S/c1-6-48-36-20-14-12-18-33(36)43(2,3)39(48)22-9-7-10-23-40-44(4,5)34-19-13-15-21-37(34)49(40)28-16-8-11-24-41(50)46-27-17-29-51-32-25-26-35-38(30-32)52-42(31-45)47-35/h7,9-10,12-15,18-23,25-26,30H,6,8,11,16-17,24,27-29H2,1-5H3/p+1
InChIKeyIJYHTLAYAIRRGO-UHFFFAOYSA-O
MW712.98 g/mol
LogP9.50
Rot. Bonds15

About N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]-6-[2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanamide

N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]-6-[2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanamide (PubChem CID 44599054) has the molecular formula C44H50N5O2S+ and a molecular weight of 712.98 g/mol. Its IUPAC name is N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]-6-[2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanamide.

Molecular Properties

Compound NameN-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]-6-[2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanamide
PubChem CID44599054
Molecular FormulaC44H50N5O2S+
Molecular Weight712.98 g/mol
Exact Mass712.37
IUPAC NameN-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]-6-[2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanamide
SMILESCCN1/C(=C\C=C\C=C\C2=[N+](CCCCCC(=O)NCCCOc3ccc4nc(C#N)sc4c3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C44H49N5O2S/c1-6-48-36-20-14-12-18-33(36)43(2,3)39(48)22-9-7-10-23-40-44(4,5)34-19-13-15-21-37(34)49(40)28-16-8-11-24-41(50)46-27-17-29-51-32-25-26-35-38(30-32)52-42(31-45)47-35/h7,9-10,12-15,18-23,25-26,30H,6,8,11,16-17,24,27-29H2,1-5H3/p+1
InChIKeyIJYHTLAYAIRRGO-UHFFFAOYSA-O
XLogP9.50
TPSA81.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.98
LogP ≤ 59.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]-6-[2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-[5-carbamimidamido-1-(6-methoxy-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 23646608
(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-(6-methoxy-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11215345
(3R)-3-amino-4-(2,4,5-trifluorophenyl)-N-{4-[6-(2-methoxyethoxy)benzothiazol-2-yl]tetrahydropyran-4-yl}butanamide
CID 25110685
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 3319614
N-[3-(1,3-benzothiazol-2-yl)-1-(4-ethoxyphenyl)-5-oxo-4-phenyl-2H-pyrrol-2-yl]acetamide
CID 4153036
N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3-phenylpropanamide
CID 172441111
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-phenacylacetamide
CID 1106052
1-[2-(6-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]-3-methyl-4-phenyl-2H-pyrrol-5-one
CID 76331140
3-amino-N-[4-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]oxan-4-yl]-4-(2,4,5-trifluorophenyl)butanamide
CID 90791036
2-(6-Ethoxybenzothiazol-2-ylthio)-1-indolinylethan-1-one
CID 1347686
1-[2-(6-ethoxy-1,3-benzothiazol-2-yl)propan-2-yl]-3-methyl-4-phenyl-2H-pyrrol-5-one
CID 76309323
9-[6-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]hexyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 18409224

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]-6-[2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanamide?
The IUPAC name of N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]-6-[2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanamide (CID 44599054) is N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]-6-[2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanamide.
What is the SMILES notation for N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]-6-[2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanamide?
The canonical SMILES for N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]-6-[2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanamide is CCN1/C(=C\C=C\C=C\C2=[N+](CCCCCC(=O)NCCCOc3ccc4nc(C#N)sc4c3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.
What is the InChIKey of N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]-6-[2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanamide?
The InChIKey is IJYHTLAYAIRRGO-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H49N5O2S/c1-6-48-36-20-14-12-18-33(36)43(2,3)39(48)22-9-7-10-23-40-44(4,5)34-19-13-15-21-37(34)49(40)28-16-8-11-24-41(50)46-27-17-29-51-32-25-26-35-38(30-32)52-42(31-45)47-35/h7,9-10,12-15,18-23,25-26,30H,6,8,11,16-17,24,27-29H2,1-5H3/p+1.
What are the key properties of N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]-6-[2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanamide?
N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]-6-[2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanamide has a molecular weight of 712.98 g/mol, XLogP of 9.50, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]-6-[2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanamide is sourced from PubChem (CID 44599054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).