5-[2-(2-cyclohexylethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-piperidin-3-ylbenzenesulfinamide

C24H36N4O2S2 — CID 154644813

IUPAC5-[2-(2-cyclohexylethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-piperidin-3-ylbenzenesulfinamide
SMILESCOc1ccc(-c2sc(NCCC3CCCCC3)nc2C)cc1S(=O)NC1CCCNC1
InChIInChI=1S/C24H36N4O2S2/c1-17-23(31-24(27-17)26-14-12-18-7-4-3-5-8-18)19-10-11-21(30-2)22(15-19)32(29)28-20-9-6-13-25-16-20/h10-11,15,18,20,25,28H,3-9,12-14,16H2,1-2H3,(H,26,27)
InChIKeyXGSCLWYBWQYGGS-UHFFFAOYSA-N
MW476.71 g/mol
LogP4.87
Rot. Bonds9

About 5-[2-(2-cyclohexylethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-piperidin-3-ylbenzenesulfinamide

5-[2-(2-cyclohexylethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-piperidin-3-ylbenzenesulfinamide (PubChem CID 154644813) has the molecular formula C24H36N4O2S2 and a molecular weight of 476.71 g/mol. Its IUPAC name is 5-[2-(2-cyclohexylethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-piperidin-3-ylbenzenesulfinamide.

Molecular Properties

Compound Name5-[2-(2-cyclohexylethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-piperidin-3-ylbenzenesulfinamide
PubChem CID154644813
Molecular FormulaC24H36N4O2S2
Molecular Weight476.71 g/mol
Exact Mass476.23
IUPAC Name5-[2-(2-cyclohexylethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-piperidin-3-ylbenzenesulfinamide
SMILESCOc1ccc(-c2sc(NCCC3CCCCC3)nc2C)cc1S(=O)NC1CCCNC1
InChIInChI=1S/C24H36N4O2S2/c1-17-23(31-24(27-17)26-14-12-18-7-4-3-5-8-18)19-10-11-21(30-2)22(15-19)32(29)28-20-9-6-13-25-16-20/h10-11,15,18,20,25,28H,3-9,12-14,16H2,1-2H3,(H,26,27)
InChIKeyXGSCLWYBWQYGGS-UHFFFAOYSA-N
XLogP4.87
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.71
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-cyclohexylethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-piperidin-3-ylbenzenesulfinamide?
The IUPAC name of 5-[2-(2-cyclohexylethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-piperidin-3-ylbenzenesulfinamide (CID 154644813) is 5-[2-(2-cyclohexylethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-piperidin-3-ylbenzenesulfinamide.
What is the SMILES notation for 5-[2-(2-cyclohexylethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-piperidin-3-ylbenzenesulfinamide?
The canonical SMILES for 5-[2-(2-cyclohexylethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-piperidin-3-ylbenzenesulfinamide is COc1ccc(-c2sc(NCCC3CCCCC3)nc2C)cc1S(=O)NC1CCCNC1.
What is the InChIKey of 5-[2-(2-cyclohexylethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-piperidin-3-ylbenzenesulfinamide?
The InChIKey is XGSCLWYBWQYGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O2S2/c1-17-23(31-24(27-17)26-14-12-18-7-4-3-5-8-18)19-10-11-21(30-2)22(15-19)32(29)28-20-9-6-13-25-16-20/h10-11,15,18,20,25,28H,3-9,12-14,16H2,1-2H3,(H,26,27).
What are the key properties of 5-[2-(2-cyclohexylethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-piperidin-3-ylbenzenesulfinamide?
5-[2-(2-cyclohexylethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-piperidin-3-ylbenzenesulfinamide has a molecular weight of 476.71 g/mol, XLogP of 4.87, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-cyclohexylethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-piperidin-3-ylbenzenesulfinamide is sourced from PubChem (CID 154644813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).