N-[4-[4-hydroxy-4-[(2-methylpyrazol-3-yl)methyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide

C24H25N5O4S2 — CID 90420053

IUPACN-[4-[4-hydroxy-4-[(2-methylpyrazol-3-yl)methyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
SMILESCn1nccc1CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1
InChIInChI=1S/C24H25N5O4S2/c1-28-19(9-12-26-28)15-24(31)10-13-29(14-11-24)23(30)17-5-7-18(8-6-17)27-35(32,33)21-4-2-3-20-22(21)25-16-34-20/h2-9,12,16,27,31H,10-11,13-15H2,1H3
InChIKeyOHVSBNKWWQXGED-UHFFFAOYSA-N
MW511.63 g/mol
LogP3.04
Rot. Bonds6

About N-[4-[4-hydroxy-4-[(2-methylpyrazol-3-yl)methyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide

N-[4-[4-hydroxy-4-[(2-methylpyrazol-3-yl)methyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide (PubChem CID 90420053) has the molecular formula C24H25N5O4S2 and a molecular weight of 511.63 g/mol. Its IUPAC name is N-[4-[4-hydroxy-4-[(2-methylpyrazol-3-yl)methyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-hydroxy-4-[(2-methylpyrazol-3-yl)methyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
PubChem CID90420053
Molecular FormulaC24H25N5O4S2
Molecular Weight511.63 g/mol
Exact Mass511.13
IUPAC NameN-[4-[4-hydroxy-4-[(2-methylpyrazol-3-yl)methyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
SMILESCn1nccc1CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1
InChIInChI=1S/C24H25N5O4S2/c1-28-19(9-12-26-28)15-24(31)10-13-29(14-11-24)23(30)17-5-7-18(8-6-17)27-35(32,33)21-4-2-3-20-22(21)25-16-34-20/h2-9,12,16,27,31H,10-11,13-15H2,1H3
InChIKeyOHVSBNKWWQXGED-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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-hydroxy-4-[(2-methylpyrazol-3-yl)methyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The IUPAC name of N-[4-[4-hydroxy-4-[(2-methylpyrazol-3-yl)methyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide (CID 90420053) is N-[4-[4-hydroxy-4-[(2-methylpyrazol-3-yl)methyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide.
What is the SMILES notation for N-[4-[4-hydroxy-4-[(2-methylpyrazol-3-yl)methyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The canonical SMILES for N-[4-[4-hydroxy-4-[(2-methylpyrazol-3-yl)methyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide is Cn1nccc1CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1.
What is the InChIKey of N-[4-[4-hydroxy-4-[(2-methylpyrazol-3-yl)methyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The InChIKey is OHVSBNKWWQXGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4S2/c1-28-19(9-12-26-28)15-24(31)10-13-29(14-11-24)23(30)17-5-7-18(8-6-17)27-35(32,33)21-4-2-3-20-22(21)25-16-34-20/h2-9,12,16,27,31H,10-11,13-15H2,1H3.
What are the key properties of N-[4-[4-hydroxy-4-[(2-methylpyrazol-3-yl)methyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
N-[4-[4-hydroxy-4-[(2-methylpyrazol-3-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-[(2-methylpyrazol-3-yl)methyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide is sourced from PubChem (CID 90420053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).