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

C24H25N5O4S2 — CID 90419995

IUPACN-[4-[4-hydroxy-4-[(1-methylpyrazol-4-yl)methyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
SMILESCn1cc(CC2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5scnc45)cc3)CC2)cn1
InChIInChI=1S/C24H25N5O4S2/c1-28-15-17(14-26-28)13-24(31)9-11-29(12-10-24)23(30)18-5-7-19(8-6-18)27-35(32,33)21-4-2-3-20-22(21)25-16-34-20/h2-8,14-16,27,31H,9-13H2,1H3
InChIKeyBTHRQEFVAJBXEC-UHFFFAOYSA-N
MW511.63 g/mol
LogP3.04
Rot. Bonds6

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

N-[4-[4-hydroxy-4-[(1-methylpyrazol-4-yl)methyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide (PubChem CID 90419995) has the molecular formula C24H25N5O4S2 and a molecular weight of 511.63 g/mol. Its IUPAC name is N-[4-[4-hydroxy-4-[(1-methylpyrazol-4-yl)methyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-hydroxy-4-[(1-methylpyrazol-4-yl)methyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
PubChem CID90419995
Molecular FormulaC24H25N5O4S2
Molecular Weight511.63 g/mol
Exact Mass511.13
IUPAC NameN-[4-[4-hydroxy-4-[(1-methylpyrazol-4-yl)methyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
SMILESCn1cc(CC2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5scnc45)cc3)CC2)cn1
InChIInChI=1S/C24H25N5O4S2/c1-28-15-17(14-26-28)13-24(31)9-11-29(12-10-24)23(30)18-5-7-19(8-6-18)27-35(32,33)21-4-2-3-20-22(21)25-16-34-20/h2-8,14-16,27,31H,9-13H2,1H3
InChIKeyBTHRQEFVAJBXEC-UHFFFAOYSA-N
XLogP3.04
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

N-(4-(4-(2-fluoro-2-methylpropyl)-4-hydroxypiperidine-1-carbonyl)phenyl)benzo[d]thiazole-4-sulfonamide
CID 78427635
6-fluoro-N-[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
CID 78427764
N-[4-[4-(3,3-difluoropropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
CID 78427766
(E)-N-(4-(4-hydroxy-4-(4,4,4-trifluorobut-1-enyl)piperidine-1-carbonyl)phenyl)benzo[d]thiazole-4-sulfonamide
CID 78427900
N-(4-(4-(3,3-difluoro-2-methylpropyl)-4-hydroxypiperidine-1-carbonyl)phenyl) benzo[d]thiazole-4-sulfonamide
CID 78427901
N-[4-[4-hydroxy-4-(1H-pyrazol-4-yl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
CID 78428027
N-[4-[4-hydroxy-4-(methylsulfonylmethyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
CID 86295679
N-[4-[4-(4-chloro-1,3-thiazol-2-yl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
CID 86295886
N-[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
CID 86296322
7-fluoro-N-[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
CID 86296710
N-[4-[4-hydroxy-4-(3-methylbutyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
CID 90418896
N-[4-[4-hydroxy-4-(3,4,4-trifluorobut-3-enyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
CID 90418914

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-hydroxy-4-[(1-methylpyrazol-4-yl)methyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The IUPAC name of N-[4-[4-hydroxy-4-[(1-methylpyrazol-4-yl)methyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide (CID 90419995) is N-[4-[4-hydroxy-4-[(1-methylpyrazol-4-yl)methyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide.
What is the SMILES notation for N-[4-[4-hydroxy-4-[(1-methylpyrazol-4-yl)methyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The canonical SMILES for N-[4-[4-hydroxy-4-[(1-methylpyrazol-4-yl)methyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide is Cn1cc(CC2(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)methyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The InChIKey is BTHRQEFVAJBXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4S2/c1-28-15-17(14-26-28)13-24(31)9-11-29(12-10-24)23(30)18-5-7-19(8-6-18)27-35(32,33)21-4-2-3-20-22(21)25-16-34-20/h2-8,14-16,27,31H,9-13H2,1H3.
What are the key properties of N-[4-[4-hydroxy-4-[(1-methylpyrazol-4-yl)methyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
N-[4-[4-hydroxy-4-[(1-methylpyrazol-4-yl)methyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide has a molecular weight of 511.63 g/mol, XLogP of 3.04, 6 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)methyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide is sourced from PubChem (CID 90419995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).