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

C23H23N5O4S2 — CID 90419019

IUPACN-[4-[4-hydroxy-4-(1-methylpyrazol-4-yl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
SMILESCn1cc(C2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5scnc45)cc3)CC2)cn1
InChIInChI=1S/C23H23N5O4S2/c1-27-14-17(13-25-27)23(30)9-11-28(12-10-23)22(29)16-5-7-18(8-6-16)26-34(31,32)20-4-2-3-19-21(20)24-15-33-19/h2-8,13-15,26,30H,9-12H2,1H3
InChIKeyFUGZBYCMLOTMQG-UHFFFAOYSA-N
MW497.60 g/mol
LogP2.95
Rot. Bonds5

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

N-[4-[4-hydroxy-4-(1-methylpyrazol-4-yl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide (PubChem CID 90419019) has the molecular formula C23H23N5O4S2 and a molecular weight of 497.60 g/mol. Its IUPAC name is N-[4-[4-hydroxy-4-(1-methylpyrazol-4-yl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-hydroxy-4-(1-methylpyrazol-4-yl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
PubChem CID90419019
Molecular FormulaC23H23N5O4S2
Molecular Weight497.60 g/mol
Exact Mass497.12
IUPAC NameN-[4-[4-hydroxy-4-(1-methylpyrazol-4-yl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
SMILESCn1cc(C2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5scnc45)cc3)CC2)cn1
InChIInChI=1S/C23H23N5O4S2/c1-27-14-17(13-25-27)23(30)9-11-28(12-10-23)22(29)16-5-7-18(8-6-16)26-34(31,32)20-4-2-3-19-21(20)24-15-33-19/h2-8,13-15,26,30H,9-12H2,1H3
InChIKeyFUGZBYCMLOTMQG-UHFFFAOYSA-N
XLogP2.95
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[4-hydroxy-4-(1-methylpyrazol-4-yl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-hydroxy-4-(1-methylpyrazol-4-yl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The IUPAC name of N-[4-[4-hydroxy-4-(1-methylpyrazol-4-yl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide (CID 90419019) is N-[4-[4-hydroxy-4-(1-methylpyrazol-4-yl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide.
What is the SMILES notation for N-[4-[4-hydroxy-4-(1-methylpyrazol-4-yl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The canonical SMILES for N-[4-[4-hydroxy-4-(1-methylpyrazol-4-yl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide is Cn1cc(C2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5scnc45)cc3)CC2)cn1.
What is the InChIKey of N-[4-[4-hydroxy-4-(1-methylpyrazol-4-yl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The InChIKey is FUGZBYCMLOTMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4S2/c1-27-14-17(13-25-27)23(30)9-11-28(12-10-23)22(29)16-5-7-18(8-6-16)26-34(31,32)20-4-2-3-19-21(20)24-15-33-19/h2-8,13-15,26,30H,9-12H2,1H3.
What are the key properties of N-[4-[4-hydroxy-4-(1-methylpyrazol-4-yl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
N-[4-[4-hydroxy-4-(1-methylpyrazol-4-yl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide has a molecular weight of 497.60 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-hydroxy-4-(1-methylpyrazol-4-yl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide is sourced from PubChem (CID 90419019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).