(2Z)-2-[1-[(6E)-5-[(Z)-1-amino-3-[[5-[2-[2-hydroxyethyl(methyl)amino]ethoxy]-3,7-dimethyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methylimino]but-1-en-2-yl]-6-(hydroxymethylidene)-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]-N'-(1,3-benzothiazol-2-yl)propanimidamide

C43H57N9O3S — CID 170595635

IUPAC(2Z)-2-[1-[(6E)-5-[(Z)-1-amino-3-[[5-[2-[2-hydroxyethyl(methyl)amino]ethoxy]-3,7-dimethyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methylimino]but-1-en-2-yl]-6-(hydroxymethylidene)-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]-N'-(1,3-benzothiazol-2-yl)propanimidamide
SMILES[H]/N=C1C(=C(C)\C(N)=N/c2nc3ccccc3s2)/CCCN/1C1=CC=C(C(=C/N)/C(C)=N/CC23CC4(C)CC5(OCCN(C)CCO)CC(C)(C2)C45C3)/C(=C\O)N1
InChIInChI=1S/C43H57N9O3S/c1-27(36(45)50-38-49-32-10-6-7-11-34(32)56-38)29-9-8-14-52(37(29)46)35-13-12-30(33(20-54)48-35)31(19-44)28(2)47-26-41-21-39(3)23-42(55-18-16-51(5)15-17-53)24-40(4,22-41)43(39,42)25-41/h6-7,10-13,19-20,46,48,53-54H,8-9,14-18,21-26,44H2,1-5H3,(H2,45,49,50)/b29-27-,31-19+,33-20+,46-37-,47-28+
InChIKeyQWDRDPPZOZTWHE-LFMGKCPMSA-N
MW780.06 g/mol
LogP6.42
Rot. Bonds13

About (2Z)-2-[1-[(6E)-5-[(Z)-1-amino-3-[[5-[2-[2-hydroxyethyl(methyl)amino]ethoxy]-3,7-dimethyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methylimino]but-1-en-2-yl]-6-(hydroxymethylidene)-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]-N'-(1,3-benzothiazol-2-yl)propanimidamide

(2Z)-2-[1-[(6E)-5-[(Z)-1-amino-3-[[5-[2-[2-hydroxyethyl(methyl)amino]ethoxy]-3,7-dimethyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methylimino]but-1-en-2-yl]-6-(hydroxymethylidene)-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]-N'-(1,3-benzothiazol-2-yl)propanimidamide (PubChem CID 170595635) has the molecular formula C43H57N9O3S and a molecular weight of 780.06 g/mol. Its IUPAC name is (2Z)-2-[1-[(6E)-5-[(Z)-1-amino-3-[[5-[2-[2-hydroxyethyl(methyl)amino]ethoxy]-3,7-dimethyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methylimino]but-1-en-2-yl]-6-(hydroxymethylidene)-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]-N'-(1,3-benzothiazol-2-yl)propanimidamide.

Molecular Properties

Compound Name(2Z)-2-[1-[(6E)-5-[(Z)-1-amino-3-[[5-[2-[2-hydroxyethyl(methyl)amino]ethoxy]-3,7-dimethyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methylimino]but-1-en-2-yl]-6-(hydroxymethylidene)-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]-N'-(1,3-benzothiazol-2-yl)propanimidamide
PubChem CID170595635
Molecular FormulaC43H57N9O3S
Molecular Weight780.06 g/mol
Exact Mass779.43
IUPAC Name(2Z)-2-[1-[(6E)-5-[(Z)-1-amino-3-[[5-[2-[2-hydroxyethyl(methyl)amino]ethoxy]-3,7-dimethyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methylimino]but-1-en-2-yl]-6-(hydroxymethylidene)-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]-N'-(1,3-benzothiazol-2-yl)propanimidamide
SMILES[H]/N=C1C(=C(C)\C(N)=N/c2nc3ccccc3s2)/CCCN/1C1=CC=C(C(=C/N)/C(C)=N/CC23CC4(C)CC5(OCCN(C)CCO)CC(C)(C2)C45C3)/C(=C\O)N1
InChIInChI=1S/C43H57N9O3S/c1-27(36(45)50-38-49-32-10-6-7-11-34(32)56-38)29-9-8-14-52(37(29)46)35-13-12-30(33(20-54)48-35)31(19-44)28(2)47-26-41-21-39(3)23-42(55-18-16-51(5)15-17-53)24-40(4,22-41)43(39,42)25-41/h6-7,10-13,19-20,46,48,53-54H,8-9,14-18,21-26,44H2,1-5H3,(H2,45,49,50)/b29-27-,31-19+,33-20+,46-37-,47-28+
InChIKeyQWDRDPPZOZTWHE-LFMGKCPMSA-N
XLogP6.42
TPSA181.70 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500780.06
LogP ≤ 56.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[2-[2-[[3-[[[4-amino-3-[6-[(3Z)-3-[(1E)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-2-(dihydroxymethylidene)-1H-pyridin-3-yl]but-3-en-2-ylidene]amino]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-methylamino]ethoxy]ethoxy]ethoxy]acetyl iodide
CID 164864404
(2Z)-N'-(1,3-benzothiazol-2-yl)-2-[1-[6-(dihydroxymethylidene)-5-[1-[[(5S,7R)-3-[2-[3-methoxypropyl(methyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]propanimidamide
CID 170596821
(2Z)-N'-(1,3-benzothiazol-2-yl)-2-[1-[6-(dihydroxymethylidene)-5-[1-[[(5S,7R)-3-[3-[3-hydroxypropyl(methyl)amino]propyl]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]propanimidamide
CID 170596616
(2Z)-N'-(1,3-benzothiazol-2-yl)-2-[1-[6-(dihydroxymethylidene)-5-[1-[[(5S,7R)-3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]propanimidamide
CID 177038925
(2Z)-N'-(1,3-benzothiazol-2-yl)-2-[1-[(6E)-5-[1-[[5-[3-(4-hydroxybutylamino)propyl]-3,3,7,7-tetramethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]-6-(hydroxymethylidene)-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]propanimidamide;methanol
CID 170595698
2-[[3-[[4-[6-[(3Z)-3-[(1E)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-2-(dihydroxymethylidene)-1H-pyridin-3-yl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-(3-hydroxypropyl)-methylazanium
CID 170596621
CID 170597034
CID 170597034
CID 170596904
CID 170596904
(2Z)-2-[1-[6-(dihydroxymethylidene)-5-[5-methyl-1-[[3,3,7,7-tetramethyl-5-(2-pyrrolidin-1-ylethoxy)-1-bicyclo[3.3.1]nonanyl]methyl]pyrazol-4-yl]-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]-N'-(6-methyl-1,3-benzothiazol-2-yl)propanimidamide
CID 170596744
(2S,4R)-1-[(2S)-2-[14-[2-[[3-[[4-[(2E)-6-[(3Z)-3-[(1Z)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-2-[dimethylamino(hydroxy)methylidene]-1H-pyridin-3-yl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-methylamino]tetradecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 171604558
3-[(Z)-1-amino-3-[[5-[2-(dimethylamino)ethoxy]-3,7-dimethyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methylimino]but-1-en-2-yl]-6-[3-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid
CID 155593623
3-[2-[3-[4-[3-[2-[(3Z)-3-[(1Z)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-4-carboxy-1,3-thiazol-5-yl]propoxy]-3-fluorophenyl]prop-2-ynylamino]ethyl-butan-2-ylideneazaniumyl]propane-1-sulfinate
CID 155593659

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[1-[(6E)-5-[(Z)-1-amino-3-[[5-[2-[2-hydroxyethyl(methyl)amino]ethoxy]-3,7-dimethyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methylimino]but-1-en-2-yl]-6-(hydroxymethylidene)-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]-N'-(1,3-benzothiazol-2-yl)propanimidamide?
The IUPAC name of (2Z)-2-[1-[(6E)-5-[(Z)-1-amino-3-[[5-[2-[2-hydroxyethyl(methyl)amino]ethoxy]-3,7-dimethyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methylimino]but-1-en-2-yl]-6-(hydroxymethylidene)-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]-N'-(1,3-benzothiazol-2-yl)propanimidamide (CID 170595635) is (2Z)-2-[1-[(6E)-5-[(Z)-1-amino-3-[[5-[2-[2-hydroxyethyl(methyl)amino]ethoxy]-3,7-dimethyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methylimino]but-1-en-2-yl]-6-(hydroxymethylidene)-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]-N'-(1,3-benzothiazol-2-yl)propanimidamide.
What is the SMILES notation for (2Z)-2-[1-[(6E)-5-[(Z)-1-amino-3-[[5-[2-[2-hydroxyethyl(methyl)amino]ethoxy]-3,7-dimethyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methylimino]but-1-en-2-yl]-6-(hydroxymethylidene)-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]-N'-(1,3-benzothiazol-2-yl)propanimidamide?
The canonical SMILES for (2Z)-2-[1-[(6E)-5-[(Z)-1-amino-3-[[5-[2-[2-hydroxyethyl(methyl)amino]ethoxy]-3,7-dimethyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methylimino]but-1-en-2-yl]-6-(hydroxymethylidene)-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]-N'-(1,3-benzothiazol-2-yl)propanimidamide is [H]/N=C1C(=C(C)\C(N)=N/c2nc3ccccc3s2)/CCCN/1C1=CC=C(C(=C/N)/C(C)=N/CC23CC4(C)CC5(OCCN(C)CCO)CC(C)(C2)C45C3)/C(=C\O)N1.
What is the InChIKey of (2Z)-2-[1-[(6E)-5-[(Z)-1-amino-3-[[5-[2-[2-hydroxyethyl(methyl)amino]ethoxy]-3,7-dimethyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methylimino]but-1-en-2-yl]-6-(hydroxymethylidene)-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]-N'-(1,3-benzothiazol-2-yl)propanimidamide?
The InChIKey is QWDRDPPZOZTWHE-LFMGKCPMSA-N. The full InChI is InChI=1S/C43H57N9O3S/c1-27(36(45)50-38-49-32-10-6-7-11-34(32)56-38)29-9-8-14-52(37(29)46)35-13-12-30(33(20-54)48-35)31(19-44)28(2)47-26-41-21-39(3)23-42(55-18-16-51(5)15-17-53)24-40(4,22-41)43(39,42)25-41/h6-7,10-13,19-20,46,48,53-54H,8-9,14-18,21-26,44H2,1-5H3,(H2,45,49,50)/b29-27-,31-19+,33-20+,46-37-,47-28+.
What are the key properties of (2Z)-2-[1-[(6E)-5-[(Z)-1-amino-3-[[5-[2-[2-hydroxyethyl(methyl)amino]ethoxy]-3,7-dimethyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methylimino]but-1-en-2-yl]-6-(hydroxymethylidene)-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]-N'-(1,3-benzothiazol-2-yl)propanimidamide?
(2Z)-2-[1-[(6E)-5-[(Z)-1-amino-3-[[5-[2-[2-hydroxyethyl(methyl)amino]ethoxy]-3,7-dimethyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methylimino]but-1-en-2-yl]-6-(hydroxymethylidene)-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]-N'-(1,3-benzothiazol-2-yl)propanimidamide has a molecular weight of 780.06 g/mol, XLogP of 6.42, 13 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[1-[(6E)-5-[(Z)-1-amino-3-[[5-[2-[2-hydroxyethyl(methyl)amino]ethoxy]-3,7-dimethyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methylimino]but-1-en-2-yl]-6-(hydroxymethylidene)-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]-N'-(1,3-benzothiazol-2-yl)propanimidamide is sourced from PubChem (CID 170595635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).