5-[2-(2-cyclohexylpropylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-hydroxyphenyl)-2-methoxybenzenesulfinamide

C26H33N3O3S2 — CID 154644816

IUPAC5-[2-(2-cyclohexylpropylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-hydroxyphenyl)-2-methoxybenzenesulfinamide
SMILESCOc1ccc(-c2sc(NCC(C)C3CCCCC3)nc2C)cc1S(=O)Nc1ccc(O)cc1
InChIInChI=1S/C26H33N3O3S2/c1-17(19-7-5-4-6-8-19)16-27-26-28-18(2)25(33-26)20-9-14-23(32-3)24(15-20)34(31)29-21-10-12-22(30)13-11-21/h9-15,17,19,29-30H,4-8,16H2,1-3H3,(H,27,28)
InChIKeySTDHGZYCXWOSFM-UHFFFAOYSA-N
MW499.70 g/mol
LogP6.60
Rot. Bonds9

About 5-[2-(2-cyclohexylpropylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-hydroxyphenyl)-2-methoxybenzenesulfinamide

5-[2-(2-cyclohexylpropylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-hydroxyphenyl)-2-methoxybenzenesulfinamide (PubChem CID 154644816) has the molecular formula C26H33N3O3S2 and a molecular weight of 499.70 g/mol. Its IUPAC name is 5-[2-(2-cyclohexylpropylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-hydroxyphenyl)-2-methoxybenzenesulfinamide.

Molecular Properties

Compound Name5-[2-(2-cyclohexylpropylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-hydroxyphenyl)-2-methoxybenzenesulfinamide
PubChem CID154644816
Molecular FormulaC26H33N3O3S2
Molecular Weight499.70 g/mol
Exact Mass499.20
IUPAC Name5-[2-(2-cyclohexylpropylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-hydroxyphenyl)-2-methoxybenzenesulfinamide
SMILESCOc1ccc(-c2sc(NCC(C)C3CCCCC3)nc2C)cc1S(=O)Nc1ccc(O)cc1
InChIInChI=1S/C26H33N3O3S2/c1-17(19-7-5-4-6-8-19)16-27-26-28-18(2)25(33-26)20-9-14-23(32-3)24(15-20)34(31)29-21-10-12-22(30)13-11-21/h9-15,17,19,29-30H,4-8,16H2,1-3H3,(H,27,28)
InChIKeySTDHGZYCXWOSFM-UHFFFAOYSA-N
XLogP6.60
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.70
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-cyclohexylpropylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-hydroxyphenyl)-2-methoxybenzenesulfinamide?
The IUPAC name of 5-[2-(2-cyclohexylpropylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-hydroxyphenyl)-2-methoxybenzenesulfinamide (CID 154644816) is 5-[2-(2-cyclohexylpropylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-hydroxyphenyl)-2-methoxybenzenesulfinamide.
What is the SMILES notation for 5-[2-(2-cyclohexylpropylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-hydroxyphenyl)-2-methoxybenzenesulfinamide?
The canonical SMILES for 5-[2-(2-cyclohexylpropylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-hydroxyphenyl)-2-methoxybenzenesulfinamide is COc1ccc(-c2sc(NCC(C)C3CCCCC3)nc2C)cc1S(=O)Nc1ccc(O)cc1.
What is the InChIKey of 5-[2-(2-cyclohexylpropylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-hydroxyphenyl)-2-methoxybenzenesulfinamide?
The InChIKey is STDHGZYCXWOSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3S2/c1-17(19-7-5-4-6-8-19)16-27-26-28-18(2)25(33-26)20-9-14-23(32-3)24(15-20)34(31)29-21-10-12-22(30)13-11-21/h9-15,17,19,29-30H,4-8,16H2,1-3H3,(H,27,28).
What are the key properties of 5-[2-(2-cyclohexylpropylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-hydroxyphenyl)-2-methoxybenzenesulfinamide?
5-[2-(2-cyclohexylpropylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-hydroxyphenyl)-2-methoxybenzenesulfinamide has a molecular weight of 499.70 g/mol, XLogP of 6.60, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-cyclohexylpropylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-hydroxyphenyl)-2-methoxybenzenesulfinamide is sourced from PubChem (CID 154644816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).