2-methoxy-5-[4-methyl-2-[2-(oxan-4-yl)propan-2-ylamino]-1,3-thiazol-5-yl]-N-(3-methylpiperidin-4-yl)benzenesulfonamide

C25H38N4O4S2 — CID 155136681

IUPAC2-methoxy-5-[4-methyl-2-[2-(oxan-4-yl)propan-2-ylamino]-1,3-thiazol-5-yl]-N-(3-methylpiperidin-4-yl)benzenesulfonamide
SMILESCOc1ccc(-c2sc(NC(C)(C)C3CCOCC3)nc2C)cc1S(=O)(=O)NC1CCNCC1C
InChIInChI=1S/C25H38N4O4S2/c1-16-15-26-11-8-20(16)29-35(30,31)22-14-18(6-7-21(22)32-5)23-17(2)27-24(34-23)28-25(3,4)19-9-12-33-13-10-19/h6-7,14,16,19-20,26,29H,8-13,15H2,1-5H3,(H,27,28)
InChIKeyCOMOJEDAOGHPGE-UHFFFAOYSA-N
MW522.74 g/mol
LogP4.02
Rot. Bonds8

About 2-methoxy-5-[4-methyl-2-[2-(oxan-4-yl)propan-2-ylamino]-1,3-thiazol-5-yl]-N-(3-methylpiperidin-4-yl)benzenesulfonamide

2-methoxy-5-[4-methyl-2-[2-(oxan-4-yl)propan-2-ylamino]-1,3-thiazol-5-yl]-N-(3-methylpiperidin-4-yl)benzenesulfonamide (PubChem CID 155136681) has the molecular formula C25H38N4O4S2 and a molecular weight of 522.74 g/mol. Its IUPAC name is 2-methoxy-5-[4-methyl-2-[2-(oxan-4-yl)propan-2-ylamino]-1,3-thiazol-5-yl]-N-(3-methylpiperidin-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-methoxy-5-[4-methyl-2-[2-(oxan-4-yl)propan-2-ylamino]-1,3-thiazol-5-yl]-N-(3-methylpiperidin-4-yl)benzenesulfonamide
PubChem CID155136681
Molecular FormulaC25H38N4O4S2
Molecular Weight522.74 g/mol
Exact Mass522.23
IUPAC Name2-methoxy-5-[4-methyl-2-[2-(oxan-4-yl)propan-2-ylamino]-1,3-thiazol-5-yl]-N-(3-methylpiperidin-4-yl)benzenesulfonamide
SMILESCOc1ccc(-c2sc(NC(C)(C)C3CCOCC3)nc2C)cc1S(=O)(=O)NC1CCNCC1C
InChIInChI=1S/C25H38N4O4S2/c1-16-15-26-11-8-20(16)29-35(30,31)22-14-18(6-7-21(22)32-5)23-17(2)27-24(34-23)28-25(3,4)19-9-12-33-13-10-19/h6-7,14,16,19-20,26,29H,8-13,15H2,1-5H3,(H,27,28)
InChIKeyCOMOJEDAOGHPGE-UHFFFAOYSA-N
XLogP4.02
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.74
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[4-methyl-2-[2-(oxan-4-yl)propan-2-ylamino]-1,3-thiazol-5-yl]-N-(3-methylpiperidin-4-yl)benzenesulfonamide?
The IUPAC name of 2-methoxy-5-[4-methyl-2-[2-(oxan-4-yl)propan-2-ylamino]-1,3-thiazol-5-yl]-N-(3-methylpiperidin-4-yl)benzenesulfonamide (CID 155136681) is 2-methoxy-5-[4-methyl-2-[2-(oxan-4-yl)propan-2-ylamino]-1,3-thiazol-5-yl]-N-(3-methylpiperidin-4-yl)benzenesulfonamide.
What is the SMILES notation for 2-methoxy-5-[4-methyl-2-[2-(oxan-4-yl)propan-2-ylamino]-1,3-thiazol-5-yl]-N-(3-methylpiperidin-4-yl)benzenesulfonamide?
The canonical SMILES for 2-methoxy-5-[4-methyl-2-[2-(oxan-4-yl)propan-2-ylamino]-1,3-thiazol-5-yl]-N-(3-methylpiperidin-4-yl)benzenesulfonamide is COc1ccc(-c2sc(NC(C)(C)C3CCOCC3)nc2C)cc1S(=O)(=O)NC1CCNCC1C.
What is the InChIKey of 2-methoxy-5-[4-methyl-2-[2-(oxan-4-yl)propan-2-ylamino]-1,3-thiazol-5-yl]-N-(3-methylpiperidin-4-yl)benzenesulfonamide?
The InChIKey is COMOJEDAOGHPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O4S2/c1-16-15-26-11-8-20(16)29-35(30,31)22-14-18(6-7-21(22)32-5)23-17(2)27-24(34-23)28-25(3,4)19-9-12-33-13-10-19/h6-7,14,16,19-20,26,29H,8-13,15H2,1-5H3,(H,27,28).
What are the key properties of 2-methoxy-5-[4-methyl-2-[2-(oxan-4-yl)propan-2-ylamino]-1,3-thiazol-5-yl]-N-(3-methylpiperidin-4-yl)benzenesulfonamide?
2-methoxy-5-[4-methyl-2-[2-(oxan-4-yl)propan-2-ylamino]-1,3-thiazol-5-yl]-N-(3-methylpiperidin-4-yl)benzenesulfonamide has a molecular weight of 522.74 g/mol, XLogP of 4.02, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[4-methyl-2-[2-(oxan-4-yl)propan-2-ylamino]-1,3-thiazol-5-yl]-N-(3-methylpiperidin-4-yl)benzenesulfonamide is sourced from PubChem (CID 155136681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).