3-[2-phenylimino-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol

C23H27N3O3S2 — CID 4522215

IUPAC3-[2-phenylimino-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol
SMILESO=S(=O)(c1ccc(-c2cs/c(=N\c3ccccc3)n2CCCO)cc1)N1CCCCC1
InChIInChI=1S/C23H27N3O3S2/c27-17-7-16-26-22(18-30-23(26)24-20-8-3-1-4-9-20)19-10-12-21(13-11-19)31(28,29)25-14-5-2-6-15-25/h1,3-4,8-13,18,27H,2,5-7,14-17H2/b24-23-
InChIKeyXQAFHIXQIBFZIO-VHXPQNKSSA-N
MW457.62 g/mol
LogP4.01
Rot. Bonds7

About 3-[2-phenylimino-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol

3-[2-phenylimino-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol (PubChem CID 4522215) has the molecular formula C23H27N3O3S2 and a molecular weight of 457.62 g/mol. Its IUPAC name is 3-[2-phenylimino-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol.

Molecular Properties

Compound Name3-[2-phenylimino-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol
PubChem CID4522215
Molecular FormulaC23H27N3O3S2
Molecular Weight457.62 g/mol
Exact Mass457.15
IUPAC Name3-[2-phenylimino-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol
SMILESO=S(=O)(c1ccc(-c2cs/c(=N\c3ccccc3)n2CCCO)cc1)N1CCCCC1
InChIInChI=1S/C23H27N3O3S2/c27-17-7-16-26-22(18-30-23(26)24-20-8-3-1-4-9-20)19-10-12-21(13-11-19)31(28,29)25-14-5-2-6-15-25/h1,3-4,8-13,18,27H,2,5-7,14-17H2/b24-23-
InChIKeyXQAFHIXQIBFZIO-VHXPQNKSSA-N
XLogP4.01
TPSA74.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[2-phenylimino-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-3-yl]hexan-1-ol
CID 3492123
3-(2-methylpropyl)-N-phenyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide
CID 90484821
N-(4-fluorophenyl)-3-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 4228657
4-[3-(azepan-1-ylsulfonyl)phenyl]-3-pentyl-N-phenyl-1,3-thiazol-2-imine
CID 4701319
N-(4-fluorophenyl)-3-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide
CID 126478252
N-(4-methoxyphenyl)-3-(2-phenylethyl)-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18812740
3-(oxolan-2-ylmethyl)-N-phenyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 3525288
4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-pentyl-N-phenyl-1,3-thiazol-2-imine
CID 5229088
4-[4-(azepan-1-ylsulfonyl)phenyl]-3-(2-methoxyethyl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine
CID 18812782
N-phenyl-3-(2-phenylethyl)-4-(3-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 4701336
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]-N-(4-methoxyphenyl)-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-imine
CID 18812836

Frequently Asked Questions

What is the IUPAC name of 3-[2-phenylimino-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol?
The IUPAC name of 3-[2-phenylimino-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol (CID 4522215) is 3-[2-phenylimino-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol.
What is the SMILES notation for 3-[2-phenylimino-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol?
The canonical SMILES for 3-[2-phenylimino-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol is O=S(=O)(c1ccc(-c2cs/c(=N\c3ccccc3)n2CCCO)cc1)N1CCCCC1.
What is the InChIKey of 3-[2-phenylimino-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol?
The InChIKey is XQAFHIXQIBFZIO-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H27N3O3S2/c27-17-7-16-26-22(18-30-23(26)24-20-8-3-1-4-9-20)19-10-12-21(13-11-19)31(28,29)25-14-5-2-6-15-25/h1,3-4,8-13,18,27H,2,5-7,14-17H2/b24-23-.
What are the key properties of 3-[2-phenylimino-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol?
3-[2-phenylimino-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol has a molecular weight of 457.62 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-phenylimino-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol is sourced from PubChem (CID 4522215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).