4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-tert-butyl-N-(4-methylphenyl)-1,3-thiazol-2-imine

C32H37N3O2S2 — CID 18813274

IUPAC4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-tert-butyl-N-(4-methylphenyl)-1,3-thiazol-2-imine
SMILESCc1ccc(/N=c2\scc(-c3ccc(S(=O)(=O)N4CCC(Cc5ccccc5)CC4)cc3)n2C(C)(C)C)cc1
InChIInChI=1S/C32H37N3O2S2/c1-24-10-14-28(15-11-24)33-31-35(32(2,3)4)30(23-38-31)27-12-16-29(17-13-27)39(36,37)34-20-18-26(19-21-34)22-25-8-6-5-7-9-25/h5-17,23,26H,18-22H2,1-4H3/b33-31-
InChIKeyQRJWIKBWFGOJQF-FPODKLOTSA-N
MW559.80 g/mol
LogP7.16
Rot. Bonds6

About 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-tert-butyl-N-(4-methylphenyl)-1,3-thiazol-2-imine

4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-tert-butyl-N-(4-methylphenyl)-1,3-thiazol-2-imine (PubChem CID 18813274) has the molecular formula C32H37N3O2S2 and a molecular weight of 559.80 g/mol. Its IUPAC name is 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-tert-butyl-N-(4-methylphenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-tert-butyl-N-(4-methylphenyl)-1,3-thiazol-2-imine
PubChem CID18813274
Molecular FormulaC32H37N3O2S2
Molecular Weight559.80 g/mol
Exact Mass559.23
IUPAC Name4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-tert-butyl-N-(4-methylphenyl)-1,3-thiazol-2-imine
SMILESCc1ccc(/N=c2\scc(-c3ccc(S(=O)(=O)N4CCC(Cc5ccccc5)CC4)cc3)n2C(C)(C)C)cc1
InChIInChI=1S/C32H37N3O2S2/c1-24-10-14-28(15-11-24)33-31-35(32(2,3)4)30(23-38-31)27-12-16-29(17-13-27)39(36,37)34-20-18-26(19-21-34)22-25-8-6-5-7-9-25/h5-17,23,26H,18-22H2,1-4H3/b33-31-
InChIKeyQRJWIKBWFGOJQF-FPODKLOTSA-N
XLogP7.16
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.80
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-tert-butyl-N-(4-methylphenyl)-1,3-thiazol-2-imine with MolForge

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Related Compounds

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]-3-pentyl-N-phenyl-1,3-thiazol-2-imine
CID 5229088
4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-methylphenyl)-1,3-thiazol-2-imine
CID 18813228
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-(azepan-1-ylsulfonyl)phenyl]-3-tert-butyl-N-(4-methoxyphenyl)-1,3-thiazol-2-imine
CID 18812808
3-tert-butyl-N,4-bis(4-methylphenyl)-1,3-thiazol-2-imine
CID 18813263
3-methyl-N-(4-methylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide
CID 126478313
N,3-bis(4-methylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18813234
3-ethyl-N-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18813136
N-(4-methylphenyl)-3-(oxolan-2-ylmethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18813116
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-tert-butyl-N-(4-methylphenyl)-1,3-thiazol-2-imine?
The IUPAC name of 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-tert-butyl-N-(4-methylphenyl)-1,3-thiazol-2-imine (CID 18813274) is 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-tert-butyl-N-(4-methylphenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-tert-butyl-N-(4-methylphenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-tert-butyl-N-(4-methylphenyl)-1,3-thiazol-2-imine is Cc1ccc(/N=c2\scc(-c3ccc(S(=O)(=O)N4CCC(Cc5ccccc5)CC4)cc3)n2C(C)(C)C)cc1.
What is the InChIKey of 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-tert-butyl-N-(4-methylphenyl)-1,3-thiazol-2-imine?
The InChIKey is QRJWIKBWFGOJQF-FPODKLOTSA-N. The full InChI is InChI=1S/C32H37N3O2S2/c1-24-10-14-28(15-11-24)33-31-35(32(2,3)4)30(23-38-31)27-12-16-29(17-13-27)39(36,37)34-20-18-26(19-21-34)22-25-8-6-5-7-9-25/h5-17,23,26H,18-22H2,1-4H3/b33-31-.
What are the key properties of 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-tert-butyl-N-(4-methylphenyl)-1,3-thiazol-2-imine?
4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-tert-butyl-N-(4-methylphenyl)-1,3-thiazol-2-imine has a molecular weight of 559.80 g/mol, XLogP of 7.16, 6 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-tert-butyl-N-(4-methylphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 18813274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).