(Z)-N-[5-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-thiazol-2-yl]-2-methyl-4-piperazin-1-yl-1,6-dihydro-1,3-diazepin-7-imine

C22H26N6OS — CID 143457113

IUPAC(Z)-N-[5-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-thiazol-2-yl]-2-methyl-4-piperazin-1-yl-1,6-dihydro-1,3-diazepin-7-imine
SMILESCOc1cccc(/C=C/c2cnc(/N=C3/CC=C(N4CCNCC4)N=C(C)N3)s2)c1
InChIInChI=1S/C22H26N6OS/c1-16-25-20(8-9-21(26-16)28-12-10-23-11-13-28)27-22-24-15-19(30-22)7-6-17-4-3-5-18(14-17)29-2/h3-7,9,14-15,23H,8,10-13H2,1-2H3,(H,24,25,26,27)/b7-6+
InChIKeyKEGUIGLWHIAOFN-VOTSOKGWSA-N
MW422.56 g/mol
LogP3.51
Rot. Bonds5

About (Z)-N-[5-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-thiazol-2-yl]-2-methyl-4-piperazin-1-yl-1,6-dihydro-1,3-diazepin-7-imine

(Z)-N-[5-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-thiazol-2-yl]-2-methyl-4-piperazin-1-yl-1,6-dihydro-1,3-diazepin-7-imine (PubChem CID 143457113) has the molecular formula C22H26N6OS and a molecular weight of 422.56 g/mol. Its IUPAC name is (Z)-N-[5-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-thiazol-2-yl]-2-methyl-4-piperazin-1-yl-1,6-dihydro-1,3-diazepin-7-imine.

Molecular Properties

Compound Name(Z)-N-[5-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-thiazol-2-yl]-2-methyl-4-piperazin-1-yl-1,6-dihydro-1,3-diazepin-7-imine
PubChem CID143457113
Molecular FormulaC22H26N6OS
Molecular Weight422.56 g/mol
Exact Mass422.19
IUPAC Name(Z)-N-[5-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-thiazol-2-yl]-2-methyl-4-piperazin-1-yl-1,6-dihydro-1,3-diazepin-7-imine
SMILESCOc1cccc(/C=C/c2cnc(/N=C3/CC=C(N4CCNCC4)N=C(C)N3)s2)c1
InChIInChI=1S/C22H26N6OS/c1-16-25-20(8-9-21(26-16)28-12-10-23-11-13-28)27-22-24-15-19(30-22)7-6-17-4-3-5-18(14-17)29-2/h3-7,9,14-15,23H,8,10-13H2,1-2H3,(H,24,25,26,27)/b7-6+
InChIKeyKEGUIGLWHIAOFN-VOTSOKGWSA-N
XLogP3.51
TPSA74.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (Z)-N-[5-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-thiazol-2-yl]-2-methyl-4-piperazin-1-yl-1,6-dihydro-1,3-diazepin-7-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[5-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-thiazol-2-yl]-2-methyl-4-piperazin-1-yl-1,6-dihydro-1,3-diazepin-7-imine?
The IUPAC name of (Z)-N-[5-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-thiazol-2-yl]-2-methyl-4-piperazin-1-yl-1,6-dihydro-1,3-diazepin-7-imine (CID 143457113) is (Z)-N-[5-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-thiazol-2-yl]-2-methyl-4-piperazin-1-yl-1,6-dihydro-1,3-diazepin-7-imine.
What is the SMILES notation for (Z)-N-[5-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-thiazol-2-yl]-2-methyl-4-piperazin-1-yl-1,6-dihydro-1,3-diazepin-7-imine?
The canonical SMILES for (Z)-N-[5-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-thiazol-2-yl]-2-methyl-4-piperazin-1-yl-1,6-dihydro-1,3-diazepin-7-imine is COc1cccc(/C=C/c2cnc(/N=C3/CC=C(N4CCNCC4)N=C(C)N3)s2)c1.
What is the InChIKey of (Z)-N-[5-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-thiazol-2-yl]-2-methyl-4-piperazin-1-yl-1,6-dihydro-1,3-diazepin-7-imine?
The InChIKey is KEGUIGLWHIAOFN-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H26N6OS/c1-16-25-20(8-9-21(26-16)28-12-10-23-11-13-28)27-22-24-15-19(30-22)7-6-17-4-3-5-18(14-17)29-2/h3-7,9,14-15,23H,8,10-13H2,1-2H3,(H,24,25,26,27)/b7-6+.
What are the key properties of (Z)-N-[5-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-thiazol-2-yl]-2-methyl-4-piperazin-1-yl-1,6-dihydro-1,3-diazepin-7-imine?
(Z)-N-[5-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-thiazol-2-yl]-2-methyl-4-piperazin-1-yl-1,6-dihydro-1,3-diazepin-7-imine has a molecular weight of 422.56 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[5-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-thiazol-2-yl]-2-methyl-4-piperazin-1-yl-1,6-dihydro-1,3-diazepin-7-imine is sourced from PubChem (CID 143457113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).