N-[(E)-1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]ethylideneamino]-1,3-benzothiazol-2-amine

C21H26N6OS — CID 164612433

IUPACN-[(E)-1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]ethylideneamino]-1,3-benzothiazol-2-amine
SMILESC/C(=N\Nc1nc2ccccc2s1)c1cc(OCCN2CCN(C)CC2)ccn1
InChIInChI=1S/C21H26N6OS/c1-16(24-25-21-23-18-5-3-4-6-20(18)29-21)19-15-17(7-8-22-19)28-14-13-27-11-9-26(2)10-12-27/h3-8,15H,9-14H2,1-2H3,(H,23,25)/b24-16+
InChIKeyZKCYBNUUYOMMJV-LFVJCYFKSA-N
MW410.55 g/mol
LogP3.15
Rot. Bonds7

About N-[(E)-1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]ethylideneamino]-1,3-benzothiazol-2-amine

N-[(E)-1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]ethylideneamino]-1,3-benzothiazol-2-amine (PubChem CID 164612433) has the molecular formula C21H26N6OS and a molecular weight of 410.55 g/mol. Its IUPAC name is N-[(E)-1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]ethylideneamino]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(E)-1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]ethylideneamino]-1,3-benzothiazol-2-amine
PubChem CID164612433
Molecular FormulaC21H26N6OS
Molecular Weight410.55 g/mol
Exact Mass410.19
IUPAC NameN-[(E)-1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]ethylideneamino]-1,3-benzothiazol-2-amine
SMILESC/C(=N\Nc1nc2ccccc2s1)c1cc(OCCN2CCN(C)CC2)ccn1
InChIInChI=1S/C21H26N6OS/c1-16(24-25-21-23-18-5-3-4-6-20(18)29-21)19-15-17(7-8-22-19)28-14-13-27-11-9-26(2)10-12-27/h3-8,15H,9-14H2,1-2H3,(H,23,25)/b24-16+
InChIKeyZKCYBNUUYOMMJV-LFVJCYFKSA-N
XLogP3.15
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]ethylideneamino]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(E)-1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]ethylideneamino]-1,3-benzothiazol-2-amine (CID 164612433) is N-[(E)-1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]ethylideneamino]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(E)-1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]ethylideneamino]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(E)-1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]ethylideneamino]-1,3-benzothiazol-2-amine is C/C(=N\Nc1nc2ccccc2s1)c1cc(OCCN2CCN(C)CC2)ccn1.
What is the InChIKey of N-[(E)-1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]ethylideneamino]-1,3-benzothiazol-2-amine?
The InChIKey is ZKCYBNUUYOMMJV-LFVJCYFKSA-N. The full InChI is InChI=1S/C21H26N6OS/c1-16(24-25-21-23-18-5-3-4-6-20(18)29-21)19-15-17(7-8-22-19)28-14-13-27-11-9-26(2)10-12-27/h3-8,15H,9-14H2,1-2H3,(H,23,25)/b24-16+.
What are the key properties of N-[(E)-1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]ethylideneamino]-1,3-benzothiazol-2-amine?
N-[(E)-1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]ethylideneamino]-1,3-benzothiazol-2-amine has a molecular weight of 410.55 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]ethylideneamino]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 164612433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).