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

C34H40N4O3S2 — CID 5120876

IUPAC4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-(3-morpholin-4-ylpropyl)-N-phenyl-1,3-thiazol-2-imine
SMILESO=S(=O)(c1ccc(-c2cs/c(=N\c3ccccc3)n2CCCN2CCOCC2)cc1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C34H40N4O3S2/c39-43(40,37-20-16-29(17-21-37)26-28-8-3-1-4-9-28)32-14-12-30(13-15-32)33-27-42-34(35-31-10-5-2-6-11-31)38(33)19-7-18-36-22-24-41-25-23-36/h1-6,8-15,27,29H,7,16-26H2/b35-34-
InChIKeyHOAJXZNUHXUTQU-KNWKATPGSA-N
MW616.85 g/mol
LogP5.81
Rot. Bonds10

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

4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-(3-morpholin-4-ylpropyl)-N-phenyl-1,3-thiazol-2-imine (PubChem CID 5120876) has the molecular formula C34H40N4O3S2 and a molecular weight of 616.85 g/mol. Its IUPAC name is 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-(3-morpholin-4-ylpropyl)-N-phenyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-(3-morpholin-4-ylpropyl)-N-phenyl-1,3-thiazol-2-imine
PubChem CID5120876
Molecular FormulaC34H40N4O3S2
Molecular Weight616.85 g/mol
Exact Mass616.25
IUPAC Name4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-(3-morpholin-4-ylpropyl)-N-phenyl-1,3-thiazol-2-imine
SMILESO=S(=O)(c1ccc(-c2cs/c(=N\c3ccccc3)n2CCCN2CCOCC2)cc1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C34H40N4O3S2/c39-43(40,37-20-16-29(17-21-37)26-28-8-3-1-4-9-28)32-14-12-30(13-15-32)33-27-42-34(35-31-10-5-2-6-11-31)38(33)19-7-18-36-22-24-41-25-23-36/h1-6,8-15,27,29H,7,16-26H2/b35-34-
InChIKeyHOAJXZNUHXUTQU-KNWKATPGSA-N
XLogP5.81
TPSA67.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.85
LogP ≤ 55.81
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

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]-3-ethyl-N-phenyl-1,3-thiazol-2-imine
CID 5245422
4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-N-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine
CID 5120641
4-[4-(azepan-1-ylsulfonyl)phenyl]-N-(4-methoxyphenyl)-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-imine
CID 18812836
3-(2-morpholin-4-ylethyl)-N-phenyl-4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 2015043
N-(4-methylphenyl)-3-(3-morpholin-4-ylpropyl)-4-phenyl-1,3-thiazol-2-imine
CID 7614915
N-(3-chlorophenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine;hydrobromide
CID 17388964
4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-methylphenyl)-1,3-thiazol-2-imine
CID 18813228
3-[2-phenylimino-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol
CID 4522215
N-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-3-pentyl-1,3-thiazol-2-imine
CID 18813162
4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-tert-butyl-N-(4-methylphenyl)-1,3-thiazol-2-imine
CID 18813274
6-[2-phenylimino-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-3-yl]hexan-1-ol
CID 3492123

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-(3-morpholin-4-ylpropyl)-N-phenyl-1,3-thiazol-2-imine?
The IUPAC name of 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-(3-morpholin-4-ylpropyl)-N-phenyl-1,3-thiazol-2-imine (CID 5120876) is 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-(3-morpholin-4-ylpropyl)-N-phenyl-1,3-thiazol-2-imine.
What is the SMILES notation for 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-(3-morpholin-4-ylpropyl)-N-phenyl-1,3-thiazol-2-imine?
The canonical SMILES for 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-(3-morpholin-4-ylpropyl)-N-phenyl-1,3-thiazol-2-imine is O=S(=O)(c1ccc(-c2cs/c(=N\c3ccccc3)n2CCCN2CCOCC2)cc1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-(3-morpholin-4-ylpropyl)-N-phenyl-1,3-thiazol-2-imine?
The InChIKey is HOAJXZNUHXUTQU-KNWKATPGSA-N. The full InChI is InChI=1S/C34H40N4O3S2/c39-43(40,37-20-16-29(17-21-37)26-28-8-3-1-4-9-28)32-14-12-30(13-15-32)33-27-42-34(35-31-10-5-2-6-11-31)38(33)19-7-18-36-22-24-41-25-23-36/h1-6,8-15,27,29H,7,16-26H2/b35-34-.
What are the key properties of 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-(3-morpholin-4-ylpropyl)-N-phenyl-1,3-thiazol-2-imine?
4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-(3-morpholin-4-ylpropyl)-N-phenyl-1,3-thiazol-2-imine has a molecular weight of 616.85 g/mol, XLogP of 5.81, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-(3-morpholin-4-ylpropyl)-N-phenyl-1,3-thiazol-2-imine is sourced from PubChem (CID 5120876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).