N-[4-[4-hydroxy-4-(1H-pyrazol-4-yl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide

C22H21N5O4S2 — CID 78428027

IUPACN-[4-[4-hydroxy-4-(1H-pyrazol-4-yl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(c2cn[nH]c2)CC1
InChIInChI=1S/C22H21N5O4S2/c28-21(27-10-8-22(29,9-11-27)16-12-24-25-13-16)15-4-6-17(7-5-15)26-33(30,31)19-3-1-2-18-20(19)23-14-32-18/h1-7,12-14,26,29H,8-11H2,(H,24,25)
InChIKeyCJQYLTUZIYSUTD-UHFFFAOYSA-N
MW483.58 g/mol
LogP2.94
Rot. Bonds5

About N-[4-[4-hydroxy-4-(1H-pyrazol-4-yl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide

N-[4-[4-hydroxy-4-(1H-pyrazol-4-yl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide (PubChem CID 78428027) has the molecular formula C22H21N5O4S2 and a molecular weight of 483.58 g/mol. Its IUPAC name is N-[4-[4-hydroxy-4-(1H-pyrazol-4-yl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-hydroxy-4-(1H-pyrazol-4-yl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
PubChem CID78428027
Molecular FormulaC22H21N5O4S2
Molecular Weight483.58 g/mol
Exact Mass483.10
IUPAC NameN-[4-[4-hydroxy-4-(1H-pyrazol-4-yl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(c2cn[nH]c2)CC1
InChIInChI=1S/C22H21N5O4S2/c28-21(27-10-8-22(29,9-11-27)16-12-24-25-13-16)15-4-6-17(7-5-15)26-33(30,31)19-3-1-2-18-20(19)23-14-32-18/h1-7,12-14,26,29H,8-11H2,(H,24,25)
InChIKeyCJQYLTUZIYSUTD-UHFFFAOYSA-N
XLogP2.94
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-hydroxy-4-(1H-pyrazol-4-yl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The IUPAC name of N-[4-[4-hydroxy-4-(1H-pyrazol-4-yl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide (CID 78428027) is N-[4-[4-hydroxy-4-(1H-pyrazol-4-yl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide.
What is the SMILES notation for N-[4-[4-hydroxy-4-(1H-pyrazol-4-yl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The canonical SMILES for N-[4-[4-hydroxy-4-(1H-pyrazol-4-yl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide is O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(c2cn[nH]c2)CC1.
What is the InChIKey of N-[4-[4-hydroxy-4-(1H-pyrazol-4-yl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The InChIKey is CJQYLTUZIYSUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4S2/c28-21(27-10-8-22(29,9-11-27)16-12-24-25-13-16)15-4-6-17(7-5-15)26-33(30,31)19-3-1-2-18-20(19)23-14-32-18/h1-7,12-14,26,29H,8-11H2,(H,24,25).
What are the key properties of N-[4-[4-hydroxy-4-(1H-pyrazol-4-yl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
N-[4-[4-hydroxy-4-(1H-pyrazol-4-yl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide has a molecular weight of 483.58 g/mol, XLogP of 2.94, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-hydroxy-4-(1H-pyrazol-4-yl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide is sourced from PubChem (CID 78428027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).