4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-ethyl-N-phenyl-1,3-thiazol-2-imine

C29H31N3O2S2 — CID 5245422

IUPAC4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-ethyl-N-phenyl-1,3-thiazol-2-imine
SMILESCCn1c(-c2ccc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)cc2)cs/c1=N\c1ccccc1
InChIInChI=1S/C29H31N3O2S2/c1-2-32-28(22-35-29(32)30-26-11-7-4-8-12-26)25-13-15-27(16-14-25)36(33,34)31-19-17-24(18-20-31)21-23-9-5-3-6-10-23/h3-16,22,24H,2,17-21H2,1H3/b30-29-
InChIKeyPCEOPDSBGOXWJE-FLWNBWAVSA-N
MW517.72 g/mol
LogP6.11
Rot. Bonds7

About 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-ethyl-N-phenyl-1,3-thiazol-2-imine

4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-ethyl-N-phenyl-1,3-thiazol-2-imine (PubChem CID 5245422) has the molecular formula C29H31N3O2S2 and a molecular weight of 517.72 g/mol. Its IUPAC name is 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-ethyl-N-phenyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-ethyl-N-phenyl-1,3-thiazol-2-imine
PubChem CID5245422
Molecular FormulaC29H31N3O2S2
Molecular Weight517.72 g/mol
Exact Mass517.19
IUPAC Name4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-ethyl-N-phenyl-1,3-thiazol-2-imine
SMILESCCn1c(-c2ccc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)cc2)cs/c1=N\c1ccccc1
InChIInChI=1S/C29H31N3O2S2/c1-2-32-28(22-35-29(32)30-26-11-7-4-8-12-26)25-13-15-27(16-14-25)36(33,34)31-19-17-24(18-20-31)21-23-9-5-3-6-10-23/h3-16,22,24H,2,17-21H2,1H3/b30-29-
InChIKeyPCEOPDSBGOXWJE-FLWNBWAVSA-N
XLogP6.11
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.72
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-pentyl-N-phenyl-1,3-thiazol-2-imine
CID 5229088
4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-N-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine
CID 5120641
4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-(3-morpholin-4-ylpropyl)-N-phenyl-1,3-thiazol-2-imine
CID 5120876
4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-tert-butyl-N-(4-methylphenyl)-1,3-thiazol-2-imine
CID 18813274
4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-methylphenyl)-1,3-thiazol-2-imine
CID 18813228
3-ethyl-N-phenyl-4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 4701361
3-ethyl-N-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18813136
3-(2-methylpropyl)-N-phenyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide
CID 90484821
3-(oxolan-2-ylmethyl)-N-phenyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 3525288
N-(4-ethoxyphenyl)-3-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide
CID 146050869
3-[2-phenylimino-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol
CID 4522215
N-(4-fluorophenyl)-3-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 4228657

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-ethyl-N-phenyl-1,3-thiazol-2-imine?
The IUPAC name of 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-ethyl-N-phenyl-1,3-thiazol-2-imine (CID 5245422) is 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-ethyl-N-phenyl-1,3-thiazol-2-imine.
What is the SMILES notation for 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-ethyl-N-phenyl-1,3-thiazol-2-imine?
The canonical SMILES for 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-ethyl-N-phenyl-1,3-thiazol-2-imine is CCn1c(-c2ccc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)cc2)cs/c1=N\c1ccccc1.
What is the InChIKey of 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-ethyl-N-phenyl-1,3-thiazol-2-imine?
The InChIKey is PCEOPDSBGOXWJE-FLWNBWAVSA-N. The full InChI is InChI=1S/C29H31N3O2S2/c1-2-32-28(22-35-29(32)30-26-11-7-4-8-12-26)25-13-15-27(16-14-25)36(33,34)31-19-17-24(18-20-31)21-23-9-5-3-6-10-23/h3-16,22,24H,2,17-21H2,1H3/b30-29-.
What are the key properties of 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-ethyl-N-phenyl-1,3-thiazol-2-imine?
4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-ethyl-N-phenyl-1,3-thiazol-2-imine has a molecular weight of 517.72 g/mol, XLogP of 6.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-ethyl-N-phenyl-1,3-thiazol-2-imine is sourced from PubChem (CID 5245422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).