N,3-bis(4-ethoxyphenyl)-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine

C30H33N3O4S2 — CID 18812995

IUPACN,3-bis(4-ethoxyphenyl)-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
SMILESCCOc1ccc(/N=c2\scc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)n2-c2ccc(OCC)cc2)cc1
InChIInChI=1S/C30H33N3O4S2/c1-3-36-26-14-10-24(11-15-26)31-30-33(25-12-16-27(17-13-25)37-4-2)29(22-38-30)23-8-18-28(19-9-23)39(34,35)32-20-6-5-7-21-32/h8-19,22H,3-7,20-21H2,1-2H3/b31-30-
InChIKeyLMWHQVYUFYLUTM-KTMFPKCZSA-N
MW563.75 g/mol
LogP6.41
Rot. Bonds9

About N,3-bis(4-ethoxyphenyl)-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine

N,3-bis(4-ethoxyphenyl)-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine (PubChem CID 18812995) has the molecular formula C30H33N3O4S2 and a molecular weight of 563.75 g/mol. Its IUPAC name is N,3-bis(4-ethoxyphenyl)-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN,3-bis(4-ethoxyphenyl)-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
PubChem CID18812995
Molecular FormulaC30H33N3O4S2
Molecular Weight563.75 g/mol
Exact Mass563.19
IUPAC NameN,3-bis(4-ethoxyphenyl)-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
SMILESCCOc1ccc(/N=c2\scc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)n2-c2ccc(OCC)cc2)cc1
InChIInChI=1S/C30H33N3O4S2/c1-3-36-26-14-10-24(11-15-26)31-30-33(25-12-16-27(17-13-25)37-4-2)29(22-38-30)23-8-18-28(19-9-23)39(34,35)32-20-6-5-7-21-32/h8-19,22H,3-7,20-21H2,1-2H3/b31-30-
InChIKeyLMWHQVYUFYLUTM-KTMFPKCZSA-N
XLogP6.41
TPSA73.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.75
LogP ≤ 56.41
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,3-bis(4-methylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18813234
N-(4-ethoxyphenyl)-3-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide
CID 146050869
N-(4-ethoxyphenyl)-3-[(4-methylphenyl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18813022
4-[3-(4-ethoxyphenyl)-2-(4-ethoxyphenyl)imino-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide
CID 18813000
N,3-bis(4-methoxyphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18812771
4-(4-chlorophenyl)-N,3-bis(4-ethoxyphenyl)-1,3-thiazol-2-imine
CID 18812994
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-(2-methoxyethyl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine
CID 18812782
4-[4-(azepan-1-ylsulfonyl)phenyl]-3-tert-butyl-N-(4-methoxyphenyl)-1,3-thiazol-2-imine
CID 18812808
3-methyl-N-(4-methylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide
CID 126478313
N-(4-ethoxyphenyl)-3-(furan-2-ylmethyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18812872
N-(4-methoxyphenyl)-3-(2-phenylethyl)-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18812740

Frequently Asked Questions

What is the IUPAC name of N,3-bis(4-ethoxyphenyl)-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine?
The IUPAC name of N,3-bis(4-ethoxyphenyl)-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine (CID 18812995) is N,3-bis(4-ethoxyphenyl)-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for N,3-bis(4-ethoxyphenyl)-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine?
The canonical SMILES for N,3-bis(4-ethoxyphenyl)-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine is CCOc1ccc(/N=c2\scc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)n2-c2ccc(OCC)cc2)cc1.
What is the InChIKey of N,3-bis(4-ethoxyphenyl)-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine?
The InChIKey is LMWHQVYUFYLUTM-KTMFPKCZSA-N. The full InChI is InChI=1S/C30H33N3O4S2/c1-3-36-26-14-10-24(11-15-26)31-30-33(25-12-16-27(17-13-25)37-4-2)29(22-38-30)23-8-18-28(19-9-23)39(34,35)32-20-6-5-7-21-32/h8-19,22H,3-7,20-21H2,1-2H3/b31-30-.
What are the key properties of N,3-bis(4-ethoxyphenyl)-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine?
N,3-bis(4-ethoxyphenyl)-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine has a molecular weight of 563.75 g/mol, XLogP of 6.41, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-bis(4-ethoxyphenyl)-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 18812995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).