6-[2-phenylimino-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-3-yl]hexan-1-ol

C25H31N3O3S2 — CID 3492123

IUPAC6-[2-phenylimino-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-3-yl]hexan-1-ol
SMILESO=S(=O)(c1ccc(-c2cs/c(=N\c3ccccc3)n2CCCCCCO)cc1)N1CCCC1
InChIInChI=1S/C25H31N3O3S2/c29-19-9-2-1-6-18-28-24(20-32-25(28)26-22-10-4-3-5-11-22)21-12-14-23(15-13-21)33(30,31)27-16-7-8-17-27/h3-5,10-15,20,29H,1-2,6-9,16-19H2/b26-25-
InChIKeyKHDVEYQTWBZVHJ-QPLCGJKRSA-N
MW485.68 g/mol
LogP4.79
Rot. Bonds10

About 6-[2-phenylimino-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-3-yl]hexan-1-ol

6-[2-phenylimino-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-3-yl]hexan-1-ol (PubChem CID 3492123) has the molecular formula C25H31N3O3S2 and a molecular weight of 485.68 g/mol. Its IUPAC name is 6-[2-phenylimino-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-3-yl]hexan-1-ol.

Molecular Properties

Compound Name6-[2-phenylimino-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-3-yl]hexan-1-ol
PubChem CID3492123
Molecular FormulaC25H31N3O3S2
Molecular Weight485.68 g/mol
Exact Mass485.18
IUPAC Name6-[2-phenylimino-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-3-yl]hexan-1-ol
SMILESO=S(=O)(c1ccc(-c2cs/c(=N\c3ccccc3)n2CCCCCCO)cc1)N1CCCC1
InChIInChI=1S/C25H31N3O3S2/c29-19-9-2-1-6-18-28-24(20-32-25(28)26-22-10-4-3-5-11-22)21-12-14-23(15-13-21)33(30,31)27-16-7-8-17-27/h3-5,10-15,20,29H,1-2,6-9,16-19H2/b26-25-
InChIKeyKHDVEYQTWBZVHJ-QPLCGJKRSA-N
XLogP4.79
TPSA74.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.68
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-phenylimino-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol
CID 4522215
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
4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-pentyl-N-phenyl-1,3-thiazol-2-imine
CID 5229088
3-(oxolan-2-ylmethyl)-N-phenyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 3525288
N-(4-methoxyphenyl)-3-(2-phenylethyl)-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18812740
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-(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
3-(2-morpholin-4-ylethyl)-N-phenyl-4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 2015043

Frequently Asked Questions

What is the IUPAC name of 6-[2-phenylimino-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-3-yl]hexan-1-ol?
The IUPAC name of 6-[2-phenylimino-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-3-yl]hexan-1-ol (CID 3492123) is 6-[2-phenylimino-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-3-yl]hexan-1-ol.
What is the SMILES notation for 6-[2-phenylimino-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-3-yl]hexan-1-ol?
The canonical SMILES for 6-[2-phenylimino-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-3-yl]hexan-1-ol is O=S(=O)(c1ccc(-c2cs/c(=N\c3ccccc3)n2CCCCCCO)cc1)N1CCCC1.
What is the InChIKey of 6-[2-phenylimino-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-3-yl]hexan-1-ol?
The InChIKey is KHDVEYQTWBZVHJ-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H31N3O3S2/c29-19-9-2-1-6-18-28-24(20-32-25(28)26-22-10-4-3-5-11-22)21-12-14-23(15-13-21)33(30,31)27-16-7-8-17-27/h3-5,10-15,20,29H,1-2,6-9,16-19H2/b26-25-.
What are the key properties of 6-[2-phenylimino-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-3-yl]hexan-1-ol?
6-[2-phenylimino-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-3-yl]hexan-1-ol has a molecular weight of 485.68 g/mol, XLogP of 4.79, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-phenylimino-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-3-yl]hexan-1-ol is sourced from PubChem (CID 3492123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).