5-[2-(tert-butylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-piperidin-3-ylbenzenesulfonamide

C20H30N4O3S2 — CID 121452601

IUPAC5-[2-(tert-butylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-piperidin-3-ylbenzenesulfonamide
SMILESCOc1ccc(-c2sc(NC(C)(C)C)nc2C)cc1S(=O)(=O)NC1CCCNC1
InChIInChI=1S/C20H30N4O3S2/c1-13-18(28-19(22-13)23-20(2,3)4)14-8-9-16(27-5)17(11-14)29(25,26)24-15-7-6-10-21-12-15/h8-9,11,15,21,24H,6-7,10,12H2,1-5H3,(H,22,23)
InChIKeyQFKXEDSLOUXEEJ-UHFFFAOYSA-N
MW438.62 g/mol
LogP3.37
Rot. Bonds6

About 5-[2-(tert-butylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-piperidin-3-ylbenzenesulfonamide

5-[2-(tert-butylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-piperidin-3-ylbenzenesulfonamide (PubChem CID 121452601) has the molecular formula C20H30N4O3S2 and a molecular weight of 438.62 g/mol. Its IUPAC name is 5-[2-(tert-butylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-piperidin-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-[2-(tert-butylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-piperidin-3-ylbenzenesulfonamide
PubChem CID121452601
Molecular FormulaC20H30N4O3S2
Molecular Weight438.62 g/mol
Exact Mass438.18
IUPAC Name5-[2-(tert-butylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-piperidin-3-ylbenzenesulfonamide
SMILESCOc1ccc(-c2sc(NC(C)(C)C)nc2C)cc1S(=O)(=O)NC1CCCNC1
InChIInChI=1S/C20H30N4O3S2/c1-13-18(28-19(22-13)23-20(2,3)4)14-8-9-16(27-5)17(11-14)29(25,26)24-15-7-6-10-21-12-15/h8-9,11,15,21,24H,6-7,10,12H2,1-5H3,(H,22,23)
InChIKeyQFKXEDSLOUXEEJ-UHFFFAOYSA-N
XLogP3.37
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.62
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(tert-butylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-piperidin-3-ylbenzenesulfonamide?
The IUPAC name of 5-[2-(tert-butylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-piperidin-3-ylbenzenesulfonamide (CID 121452601) is 5-[2-(tert-butylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-piperidin-3-ylbenzenesulfonamide.
What is the SMILES notation for 5-[2-(tert-butylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-piperidin-3-ylbenzenesulfonamide?
The canonical SMILES for 5-[2-(tert-butylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-piperidin-3-ylbenzenesulfonamide is COc1ccc(-c2sc(NC(C)(C)C)nc2C)cc1S(=O)(=O)NC1CCCNC1.
What is the InChIKey of 5-[2-(tert-butylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-piperidin-3-ylbenzenesulfonamide?
The InChIKey is QFKXEDSLOUXEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3S2/c1-13-18(28-19(22-13)23-20(2,3)4)14-8-9-16(27-5)17(11-14)29(25,26)24-15-7-6-10-21-12-15/h8-9,11,15,21,24H,6-7,10,12H2,1-5H3,(H,22,23).
What are the key properties of 5-[2-(tert-butylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-piperidin-3-ylbenzenesulfonamide?
5-[2-(tert-butylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-piperidin-3-ylbenzenesulfonamide has a molecular weight of 438.62 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(tert-butylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-piperidin-3-ylbenzenesulfonamide is sourced from PubChem (CID 121452601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).