4-[4-(azepan-1-ylsulfonyl)phenyl]-3-(2-methoxyethyl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine

C25H31N3O4S2 — CID 18812782

IUPAC4-[4-(azepan-1-ylsulfonyl)phenyl]-3-(2-methoxyethyl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine
SMILESCOCCn1c(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs/c1=N\c1ccc(OC)cc1
InChIInChI=1S/C25H31N3O4S2/c1-31-18-17-28-24(19-33-25(28)26-21-9-11-22(32-2)12-10-21)20-7-13-23(14-8-20)34(29,30)27-15-5-3-4-6-16-27/h7-14,19H,3-6,15-18H2,1-2H3/b26-25-
InChIKeyZHVIZLOLOGGCPC-QPLCGJKRSA-N
MW501.67 g/mol
LogP4.67
Rot. Bonds8

About 4-[4-(azepan-1-ylsulfonyl)phenyl]-3-(2-methoxyethyl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine

4-[4-(azepan-1-ylsulfonyl)phenyl]-3-(2-methoxyethyl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine (PubChem CID 18812782) has the molecular formula C25H31N3O4S2 and a molecular weight of 501.67 g/mol. Its IUPAC name is 4-[4-(azepan-1-ylsulfonyl)phenyl]-3-(2-methoxyethyl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-[4-(azepan-1-ylsulfonyl)phenyl]-3-(2-methoxyethyl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine
PubChem CID18812782
Molecular FormulaC25H31N3O4S2
Molecular Weight501.67 g/mol
Exact Mass501.18
IUPAC Name4-[4-(azepan-1-ylsulfonyl)phenyl]-3-(2-methoxyethyl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine
SMILESCOCCn1c(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs/c1=N\c1ccc(OC)cc1
InChIInChI=1S/C25H31N3O4S2/c1-31-18-17-28-24(19-33-25(28)26-21-9-11-22(32-2)12-10-21)20-7-13-23(14-8-20)34(29,30)27-15-5-3-4-6-16-27/h7-14,19H,3-6,15-18H2,1-2H3/b26-25-
InChIKeyZHVIZLOLOGGCPC-QPLCGJKRSA-N
XLogP4.67
TPSA73.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.67
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxyphenyl)-3-(2-phenylethyl)-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18812740
4-[4-(azepan-1-ylsulfonyl)phenyl]-N-(4-methoxyphenyl)-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-imine
CID 18812836
N-(4-ethoxyphenyl)-3-(2-methoxyethyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18813008
4-[4-(azepan-1-ylsulfonyl)phenyl]-3-tert-butyl-N-(4-methoxyphenyl)-1,3-thiazol-2-imine
CID 18812808
2-[2-(4-methoxyphenyl)imino-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-3-yl]ethanol
CID 3665554
N-(4-ethoxyphenyl)-3-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide
CID 146050869
N-[4-[chloro(difluoro)methoxy]phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 4521097
N-(4-ethoxyphenyl)-3-[(4-methylphenyl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18813022
N-(4-methylphenyl)-4-(4-piperidin-1-ylsulfonylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine
CID 18813276
3-[2-phenylimino-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol
CID 4522215
N,3-bis(4-ethoxyphenyl)-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18812995
3-methyl-N-(4-methylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide
CID 126478313

Frequently Asked Questions

What is the IUPAC name of 4-[4-(azepan-1-ylsulfonyl)phenyl]-3-(2-methoxyethyl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine?
The IUPAC name of 4-[4-(azepan-1-ylsulfonyl)phenyl]-3-(2-methoxyethyl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine (CID 18812782) is 4-[4-(azepan-1-ylsulfonyl)phenyl]-3-(2-methoxyethyl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 4-[4-(azepan-1-ylsulfonyl)phenyl]-3-(2-methoxyethyl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 4-[4-(azepan-1-ylsulfonyl)phenyl]-3-(2-methoxyethyl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine is COCCn1c(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs/c1=N\c1ccc(OC)cc1.
What is the InChIKey of 4-[4-(azepan-1-ylsulfonyl)phenyl]-3-(2-methoxyethyl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine?
The InChIKey is ZHVIZLOLOGGCPC-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H31N3O4S2/c1-31-18-17-28-24(19-33-25(28)26-21-9-11-22(32-2)12-10-21)20-7-13-23(14-8-20)34(29,30)27-15-5-3-4-6-16-27/h7-14,19H,3-6,15-18H2,1-2H3/b26-25-.
What are the key properties of 4-[4-(azepan-1-ylsulfonyl)phenyl]-3-(2-methoxyethyl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine?
4-[4-(azepan-1-ylsulfonyl)phenyl]-3-(2-methoxyethyl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine has a molecular weight of 501.67 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(azepan-1-ylsulfonyl)phenyl]-3-(2-methoxyethyl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 18812782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).