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

C24H25N5O4S2 — CID 123178826

IUPACN-[4-[4-(hydroxymethyl)-4-(1H-pyrazol-4-ylmethyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(CO)(Cc2cn[nH]c2)CC1
InChIInChI=1S/C24H25N5O4S2/c30-15-24(12-17-13-26-27-14-17)8-10-29(11-9-24)23(31)18-4-6-19(7-5-18)28-35(32,33)21-3-1-2-20-22(21)25-16-34-20/h1-7,13-14,16,28,30H,8-12,15H2,(H,26,27)
InChIKeySGHPIDZJVVLPSS-UHFFFAOYSA-N
MW511.63 g/mol
LogP3.28
Rot. Bonds7

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

N-[4-[4-(hydroxymethyl)-4-(1H-pyrazol-4-ylmethyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide (PubChem CID 123178826) has the molecular formula C24H25N5O4S2 and a molecular weight of 511.63 g/mol. Its IUPAC name is N-[4-[4-(hydroxymethyl)-4-(1H-pyrazol-4-ylmethyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(hydroxymethyl)-4-(1H-pyrazol-4-ylmethyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
PubChem CID123178826
Molecular FormulaC24H25N5O4S2
Molecular Weight511.63 g/mol
Exact Mass511.13
IUPAC NameN-[4-[4-(hydroxymethyl)-4-(1H-pyrazol-4-ylmethyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(CO)(Cc2cn[nH]c2)CC1
InChIInChI=1S/C24H25N5O4S2/c30-15-24(12-17-13-26-27-14-17)8-10-29(11-9-24)23(31)18-4-6-19(7-5-18)28-35(32,33)21-3-1-2-20-22(21)25-16-34-20/h1-7,13-14,16,28,30H,8-12,15H2,(H,26,27)
InChIKeySGHPIDZJVVLPSS-UHFFFAOYSA-N
XLogP3.28
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[4-(hydroxymethyl)-4-(1-methyl-2-oxopyrrolidin-3-yl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
CID 90447665
N-[4-[4-fluoro-4-[(1-methylcyclopropyl)methyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
CID 178004067
N-[4-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
CID 144699523
[4-(1,3-benzothiazol-4-ylsulfonylmethyl)phenyl]-[4-hydroxy-4-(1,2-thiazol-5-yl)piperidin-1-yl]methanone
CID 158738264
N-[4-[4-hydroxy-4-[(3-methyl-1,2-thiazol-4-yl)methyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-7-sulfonamide
CID 90419831
[4-(1,3-benzothiazol-4-ylsulfonylmethyl)phenyl]-[4-(3,3-difluoroprop-2-enyl)-4-hydroxypiperidin-1-yl]methanone
CID 160995455
N-[4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 90447735
N-[4-[4-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 90418920
2-amino-N-[4-[4-formyl-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]quinoxaline-5-sulfonamide
CID 146582724
N-[4-[4-[(2,2-difluorocyclopropyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 90419129
N-[4-[4-hydroxy-4-[(1-methylcyclopropyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 90419038
N-[4-[4-hydroxy-4-[(2-methoxyphenyl)methyl]piperidine-1-carbonyl]phenyl]quinoxaline-5-sulfonamide
CID 140701366

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(hydroxymethyl)-4-(1H-pyrazol-4-ylmethyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The IUPAC name of N-[4-[4-(hydroxymethyl)-4-(1H-pyrazol-4-ylmethyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide (CID 123178826) is N-[4-[4-(hydroxymethyl)-4-(1H-pyrazol-4-ylmethyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide.
What is the SMILES notation for N-[4-[4-(hydroxymethyl)-4-(1H-pyrazol-4-ylmethyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The canonical SMILES for N-[4-[4-(hydroxymethyl)-4-(1H-pyrazol-4-ylmethyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide is O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(CO)(Cc2cn[nH]c2)CC1.
What is the InChIKey of N-[4-[4-(hydroxymethyl)-4-(1H-pyrazol-4-ylmethyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The InChIKey is SGHPIDZJVVLPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4S2/c30-15-24(12-17-13-26-27-14-17)8-10-29(11-9-24)23(31)18-4-6-19(7-5-18)28-35(32,33)21-3-1-2-20-22(21)25-16-34-20/h1-7,13-14,16,28,30H,8-12,15H2,(H,26,27).
What are the key properties of N-[4-[4-(hydroxymethyl)-4-(1H-pyrazol-4-ylmethyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
N-[4-[4-(hydroxymethyl)-4-(1H-pyrazol-4-ylmethyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide has a molecular weight of 511.63 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(hydroxymethyl)-4-(1H-pyrazol-4-ylmethyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide is sourced from PubChem (CID 123178826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).