N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide

C25H26N4O5S2 — CID 90420396

IUPACN-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
SMILESCc1noc(C)c1CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1
InChIInChI=1S/C25H26N4O5S2/c1-16-20(17(2)34-27-16)14-25(31)10-12-29(13-11-25)24(30)18-6-8-19(9-7-18)28-36(32,33)22-5-3-4-21-23(22)26-15-35-21/h3-9,15,28,31H,10-14H2,1-2H3
InChIKeyHPAAXGIGNJQROP-UHFFFAOYSA-N
MW526.64 g/mol
LogP3.91
Rot. Bonds6

About N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide

N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide (PubChem CID 90420396) has the molecular formula C25H26N4O5S2 and a molecular weight of 526.64 g/mol. Its IUPAC name is N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
PubChem CID90420396
Molecular FormulaC25H26N4O5S2
Molecular Weight526.64 g/mol
Exact Mass526.13
IUPAC NameN-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
SMILESCc1noc(C)c1CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1
InChIInChI=1S/C25H26N4O5S2/c1-16-20(17(2)34-27-16)14-25(31)10-12-29(13-11-25)24(30)18-6-8-19(9-7-18)28-36(32,33)22-5-3-4-21-23(22)26-15-35-21/h3-9,15,28,31H,10-14H2,1-2H3
InChIKeyHPAAXGIGNJQROP-UHFFFAOYSA-N
XLogP3.91
TPSA125.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.64
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The IUPAC name of N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide (CID 90420396) is N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide.
What is the SMILES notation for N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The canonical SMILES for N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide is Cc1noc(C)c1CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1.
What is the InChIKey of N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The InChIKey is HPAAXGIGNJQROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5S2/c1-16-20(17(2)34-27-16)14-25(31)10-12-29(13-11-25)24(30)18-6-8-19(9-7-18)28-36(32,33)22-5-3-4-21-23(22)26-15-35-21/h3-9,15,28,31H,10-14H2,1-2H3.
What are the key properties of N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide has a molecular weight of 526.64 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide is sourced from PubChem (CID 90420396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).