(E)-3-amino-N-(1,3-benzothiazol-2-yl)-2-[1-[4-(1,4-diazepane-1-carbonyl)phenyl]prop-2-enylideneamino]but-2-enamide

C26H28N6O2S — CID 135269996

IUPAC(E)-3-amino-N-(1,3-benzothiazol-2-yl)-2-[1-[4-(1,4-diazepane-1-carbonyl)phenyl]prop-2-enylideneamino]but-2-enamide
SMILESC=C/C(=N\C(C(=O)Nc1nc2ccccc2s1)=C(/C)N)c1ccc(C(=O)N2CCCNCC2)cc1
InChIInChI=1S/C26H28N6O2S/c1-3-20(18-9-11-19(12-10-18)25(34)32-15-6-13-28-14-16-32)29-23(17(2)27)24(33)31-26-30-21-7-4-5-8-22(21)35-26/h3-5,7-12,28H,1,6,13-16,27H2,2H3,(H,30,31,33)/b23-17+,29-20+
InChIKeySGQVCPICRNMBFY-POUMGLIASA-N
MW488.62 g/mol
LogP3.54
Rot. Bonds6

About (E)-3-amino-N-(1,3-benzothiazol-2-yl)-2-[1-[4-(1,4-diazepane-1-carbonyl)phenyl]prop-2-enylideneamino]but-2-enamide

(E)-3-amino-N-(1,3-benzothiazol-2-yl)-2-[1-[4-(1,4-diazepane-1-carbonyl)phenyl]prop-2-enylideneamino]but-2-enamide (PubChem CID 135269996) has the molecular formula C26H28N6O2S and a molecular weight of 488.62 g/mol. Its IUPAC name is (E)-3-amino-N-(1,3-benzothiazol-2-yl)-2-[1-[4-(1,4-diazepane-1-carbonyl)phenyl]prop-2-enylideneamino]but-2-enamide.

Molecular Properties

Compound Name(E)-3-amino-N-(1,3-benzothiazol-2-yl)-2-[1-[4-(1,4-diazepane-1-carbonyl)phenyl]prop-2-enylideneamino]but-2-enamide
PubChem CID135269996
Molecular FormulaC26H28N6O2S
Molecular Weight488.62 g/mol
Exact Mass488.20
IUPAC Name(E)-3-amino-N-(1,3-benzothiazol-2-yl)-2-[1-[4-(1,4-diazepane-1-carbonyl)phenyl]prop-2-enylideneamino]but-2-enamide
SMILESC=C/C(=N\C(C(=O)Nc1nc2ccccc2s1)=C(/C)N)c1ccc(C(=O)N2CCCNCC2)cc1
InChIInChI=1S/C26H28N6O2S/c1-3-20(18-9-11-19(12-10-18)25(34)32-15-6-13-28-14-16-32)29-23(17(2)27)24(33)31-26-30-21-7-4-5-8-22(21)35-26/h3-5,7-12,28H,1,6,13-16,27H2,2H3,(H,30,31,33)/b23-17+,29-20+
InChIKeySGQVCPICRNMBFY-POUMGLIASA-N
XLogP3.54
TPSA112.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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N,N'-bis(1,3-benzothiazol-2-yl)oxamide
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CID 162160099
N-(1,3-benzothiazol-2-yl)-2-(4-methylpiperazin-1-yl)acetamide;1-methylpiperazine
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CID 9350320
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2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-N-(1,3-benzothiazol-2-yl)-2-[1-[4-(1,4-diazepane-1-carbonyl)phenyl]prop-2-enylideneamino]but-2-enamide?
The IUPAC name of (E)-3-amino-N-(1,3-benzothiazol-2-yl)-2-[1-[4-(1,4-diazepane-1-carbonyl)phenyl]prop-2-enylideneamino]but-2-enamide (CID 135269996) is (E)-3-amino-N-(1,3-benzothiazol-2-yl)-2-[1-[4-(1,4-diazepane-1-carbonyl)phenyl]prop-2-enylideneamino]but-2-enamide.
What is the SMILES notation for (E)-3-amino-N-(1,3-benzothiazol-2-yl)-2-[1-[4-(1,4-diazepane-1-carbonyl)phenyl]prop-2-enylideneamino]but-2-enamide?
The canonical SMILES for (E)-3-amino-N-(1,3-benzothiazol-2-yl)-2-[1-[4-(1,4-diazepane-1-carbonyl)phenyl]prop-2-enylideneamino]but-2-enamide is C=C/C(=N\C(C(=O)Nc1nc2ccccc2s1)=C(/C)N)c1ccc(C(=O)N2CCCNCC2)cc1.
What is the InChIKey of (E)-3-amino-N-(1,3-benzothiazol-2-yl)-2-[1-[4-(1,4-diazepane-1-carbonyl)phenyl]prop-2-enylideneamino]but-2-enamide?
The InChIKey is SGQVCPICRNMBFY-POUMGLIASA-N. The full InChI is InChI=1S/C26H28N6O2S/c1-3-20(18-9-11-19(12-10-18)25(34)32-15-6-13-28-14-16-32)29-23(17(2)27)24(33)31-26-30-21-7-4-5-8-22(21)35-26/h3-5,7-12,28H,1,6,13-16,27H2,2H3,(H,30,31,33)/b23-17+,29-20+.
What are the key properties of (E)-3-amino-N-(1,3-benzothiazol-2-yl)-2-[1-[4-(1,4-diazepane-1-carbonyl)phenyl]prop-2-enylideneamino]but-2-enamide?
(E)-3-amino-N-(1,3-benzothiazol-2-yl)-2-[1-[4-(1,4-diazepane-1-carbonyl)phenyl]prop-2-enylideneamino]but-2-enamide has a molecular weight of 488.62 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-N-(1,3-benzothiazol-2-yl)-2-[1-[4-(1,4-diazepane-1-carbonyl)phenyl]prop-2-enylideneamino]but-2-enamide is sourced from PubChem (CID 135269996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).