N-[2-(azepan-1-ylmethyl)phenyl]-3-methyl-4-phenyl-1,3-thiazol-2-imine

C23H27N3S — CID 139975643

IUPACN-[2-(azepan-1-ylmethyl)phenyl]-3-methyl-4-phenyl-1,3-thiazol-2-imine
SMILESCn1c(-c2ccccc2)cs/c1=N\c1ccccc1CN1CCCCCC1
InChIInChI=1S/C23H27N3S/c1-25-22(19-11-5-4-6-12-19)18-27-23(25)24-21-14-8-7-13-20(21)17-26-15-9-2-3-10-16-26/h4-8,11-14,18H,2-3,9-10,15-17H2,1H3/b24-23-
InChIKeyNMYFVJXPEUXIOD-VHXPQNKSSA-N
MW377.56 g/mol
LogP5.36
Rot. Bonds4

About N-[2-(azepan-1-ylmethyl)phenyl]-3-methyl-4-phenyl-1,3-thiazol-2-imine

N-[2-(azepan-1-ylmethyl)phenyl]-3-methyl-4-phenyl-1,3-thiazol-2-imine (PubChem CID 139975643) has the molecular formula C23H27N3S and a molecular weight of 377.56 g/mol. Its IUPAC name is N-[2-(azepan-1-ylmethyl)phenyl]-3-methyl-4-phenyl-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-[2-(azepan-1-ylmethyl)phenyl]-3-methyl-4-phenyl-1,3-thiazol-2-imine
PubChem CID139975643
Molecular FormulaC23H27N3S
Molecular Weight377.56 g/mol
Exact Mass377.19
IUPAC NameN-[2-(azepan-1-ylmethyl)phenyl]-3-methyl-4-phenyl-1,3-thiazol-2-imine
SMILESCn1c(-c2ccccc2)cs/c1=N\c1ccccc1CN1CCCCCC1
InChIInChI=1S/C23H27N3S/c1-25-22(19-11-5-4-6-12-19)18-27-23(25)24-21-14-8-7-13-20(21)17-26-15-9-2-3-10-16-26/h4-8,11-14,18H,2-3,9-10,15-17H2,1H3/b24-23-
InChIKeyNMYFVJXPEUXIOD-VHXPQNKSSA-N
XLogP5.36
TPSA20.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.56
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-[4-[4-[(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)amino]phenyl]sulfonylphenyl]-4-phenyl-1,3-thiazol-2-imine
CID 122373825
1-[(2-isocyanatophenyl)methyl]piperidine
CID 118524870
(Z)-(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)hydrazine;hydrochloride
CID 87733604
N-(2-methylphenyl)-4-phenyl-3-(2-phenylethyl)-1,3-thiazol-2-imine
CID 138392959
N-(2-methylphenyl)-4-(4-methylphenyl)-3-(2-morpholin-4-ylethyl)-1,3-thiazol-2-imine
CID 138392682
1-[(2-chlorophenyl)methyl]azepane
CID 17017924
N-(2-methylphenyl)-4-(4-methylphenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine
CID 138392955
1-[(3-methylazulen-1-yl)methyl]piperidine
CID 101178026
1-[(2-methylphenyl)methyl]azetidine;hydrochloride
CID 166756979
3-methyl-4-phenyl-1,3-thiazol-2-one
CID 12743054
2-chloro-5-[2-(2-chlorophenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide;hydrochloride
CID 20527298
N-(4-methylphenyl)-3-(3-morpholin-4-ylpropyl)-4-phenyl-1,3-thiazol-2-imine
CID 7614915

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-ylmethyl)phenyl]-3-methyl-4-phenyl-1,3-thiazol-2-imine?
The IUPAC name of N-[2-(azepan-1-ylmethyl)phenyl]-3-methyl-4-phenyl-1,3-thiazol-2-imine (CID 139975643) is N-[2-(azepan-1-ylmethyl)phenyl]-3-methyl-4-phenyl-1,3-thiazol-2-imine.
What is the SMILES notation for N-[2-(azepan-1-ylmethyl)phenyl]-3-methyl-4-phenyl-1,3-thiazol-2-imine?
The canonical SMILES for N-[2-(azepan-1-ylmethyl)phenyl]-3-methyl-4-phenyl-1,3-thiazol-2-imine is Cn1c(-c2ccccc2)cs/c1=N\c1ccccc1CN1CCCCCC1.
What is the InChIKey of N-[2-(azepan-1-ylmethyl)phenyl]-3-methyl-4-phenyl-1,3-thiazol-2-imine?
The InChIKey is NMYFVJXPEUXIOD-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H27N3S/c1-25-22(19-11-5-4-6-12-19)18-27-23(25)24-21-14-8-7-13-20(21)17-26-15-9-2-3-10-16-26/h4-8,11-14,18H,2-3,9-10,15-17H2,1H3/b24-23-.
What are the key properties of N-[2-(azepan-1-ylmethyl)phenyl]-3-methyl-4-phenyl-1,3-thiazol-2-imine?
N-[2-(azepan-1-ylmethyl)phenyl]-3-methyl-4-phenyl-1,3-thiazol-2-imine has a molecular weight of 377.56 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-ylmethyl)phenyl]-3-methyl-4-phenyl-1,3-thiazol-2-imine is sourced from PubChem (CID 139975643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).