[4-hydroxy-4-[(3-methyl-1,2-thiazol-4-yl)methyl]piperidin-1-yl]-[4-(quinoxalin-5-ylsulfonylmethyl)phenyl]methanone

C26H26N4O4S2 — CID 147641708

IUPAC[4-hydroxy-4-[(3-methyl-1,2-thiazol-4-yl)methyl]piperidin-1-yl]-[4-(quinoxalin-5-ylsulfonylmethyl)phenyl]methanone
SMILESCc1nscc1CC1(O)CCN(C(=O)c2ccc(CS(=O)(=O)c3cccc4nccnc34)cc2)CC1
InChIInChI=1S/C26H26N4O4S2/c1-18-21(16-35-29-18)15-26(32)9-13-30(14-10-26)25(31)20-7-5-19(6-8-20)17-36(33,34)23-4-2-3-22-24(23)28-12-11-27-22/h2-8,11-12,16,32H,9-10,13-15,17H2,1H3
InChIKeyGHSXWPZCIVFWIV-UHFFFAOYSA-N
MW522.65 g/mol
LogP3.58
Rot. Bonds6

About [4-hydroxy-4-[(3-methyl-1,2-thiazol-4-yl)methyl]piperidin-1-yl]-[4-(quinoxalin-5-ylsulfonylmethyl)phenyl]methanone

[4-hydroxy-4-[(3-methyl-1,2-thiazol-4-yl)methyl]piperidin-1-yl]-[4-(quinoxalin-5-ylsulfonylmethyl)phenyl]methanone (PubChem CID 147641708) has the molecular formula C26H26N4O4S2 and a molecular weight of 522.65 g/mol. Its IUPAC name is [4-hydroxy-4-[(3-methyl-1,2-thiazol-4-yl)methyl]piperidin-1-yl]-[4-(quinoxalin-5-ylsulfonylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-hydroxy-4-[(3-methyl-1,2-thiazol-4-yl)methyl]piperidin-1-yl]-[4-(quinoxalin-5-ylsulfonylmethyl)phenyl]methanone
PubChem CID147641708
Molecular FormulaC26H26N4O4S2
Molecular Weight522.65 g/mol
Exact Mass522.14
IUPAC Name[4-hydroxy-4-[(3-methyl-1,2-thiazol-4-yl)methyl]piperidin-1-yl]-[4-(quinoxalin-5-ylsulfonylmethyl)phenyl]methanone
SMILESCc1nscc1CC1(O)CCN(C(=O)c2ccc(CS(=O)(=O)c3cccc4nccnc34)cc2)CC1
InChIInChI=1S/C26H26N4O4S2/c1-18-21(16-35-29-18)15-26(32)9-13-30(14-10-26)25(31)20-7-5-19(6-8-20)17-36(33,34)23-4-2-3-22-24(23)28-12-11-27-22/h2-8,11-12,16,32H,9-10,13-15,17H2,1H3
InChIKeyGHSXWPZCIVFWIV-UHFFFAOYSA-N
XLogP3.58
TPSA113.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[4-hydroxy-4-[(3-methyl-1,2-thiazol-4-yl)methyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-7-sulfonamide
CID 90419831
N-[4-[4-hydroxy-4-[(2-methoxyphenyl)methyl]piperidine-1-carbonyl]phenyl]quinoxaline-5-sulfonamide
CID 140701366
[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 159099032
[4-[(2-aminoquinoxalin-5-yl)sulfonylmethyl]phenyl]-(4-butyl-4-hydroxypiperidin-1-yl)methanone
CID 158072527
[4-(6-fluoro-2-methyl-3-pyridinyl)-4-hydroxypiperidin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 152901793
(4-benzyl-4-hydroxypiperidin-1-yl)-[4-[(3-fluoroquinolin-8-yl)sulfonylmethyl]phenyl]methanone
CID 147462527
[4-(cyclobutylmethyl)-4-hydroxypiperidin-1-yl]-[4-[(5-fluoroquinolin-8-yl)sulfonylmethyl]phenyl]methanone
CID 158218468
[4-[(2-aminoquinoxalin-5-yl)sulfonylmethyl]phenyl]-[4-hydroxy-4-(4,4,4-trifluorobutyl)piperidin-1-yl]methanone
CID 146752048
8-[[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]methylsulfonyl]-1H-quinoxalin-2-one
CID 159994123
[4-(1,3-benzothiazol-4-ylsulfonylmethyl)phenyl]-[4-(3,3-difluoroprop-2-enyl)-4-hydroxypiperidin-1-yl]methanone
CID 160995455
[4-(1,3-benzothiazol-4-ylsulfonylmethyl)phenyl]-[4-hydroxy-4-(1,2-thiazol-5-yl)piperidin-1-yl]methanone
CID 158738264
tert-butyl 4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxylate
CID 159932067

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-[(3-methyl-1,2-thiazol-4-yl)methyl]piperidin-1-yl]-[4-(quinoxalin-5-ylsulfonylmethyl)phenyl]methanone?
The IUPAC name of [4-hydroxy-4-[(3-methyl-1,2-thiazol-4-yl)methyl]piperidin-1-yl]-[4-(quinoxalin-5-ylsulfonylmethyl)phenyl]methanone (CID 147641708) is [4-hydroxy-4-[(3-methyl-1,2-thiazol-4-yl)methyl]piperidin-1-yl]-[4-(quinoxalin-5-ylsulfonylmethyl)phenyl]methanone.
What is the SMILES notation for [4-hydroxy-4-[(3-methyl-1,2-thiazol-4-yl)methyl]piperidin-1-yl]-[4-(quinoxalin-5-ylsulfonylmethyl)phenyl]methanone?
The canonical SMILES for [4-hydroxy-4-[(3-methyl-1,2-thiazol-4-yl)methyl]piperidin-1-yl]-[4-(quinoxalin-5-ylsulfonylmethyl)phenyl]methanone is Cc1nscc1CC1(O)CCN(C(=O)c2ccc(CS(=O)(=O)c3cccc4nccnc34)cc2)CC1.
What is the InChIKey of [4-hydroxy-4-[(3-methyl-1,2-thiazol-4-yl)methyl]piperidin-1-yl]-[4-(quinoxalin-5-ylsulfonylmethyl)phenyl]methanone?
The InChIKey is GHSXWPZCIVFWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4S2/c1-18-21(16-35-29-18)15-26(32)9-13-30(14-10-26)25(31)20-7-5-19(6-8-20)17-36(33,34)23-4-2-3-22-24(23)28-12-11-27-22/h2-8,11-12,16,32H,9-10,13-15,17H2,1H3.
What are the key properties of [4-hydroxy-4-[(3-methyl-1,2-thiazol-4-yl)methyl]piperidin-1-yl]-[4-(quinoxalin-5-ylsulfonylmethyl)phenyl]methanone?
[4-hydroxy-4-[(3-methyl-1,2-thiazol-4-yl)methyl]piperidin-1-yl]-[4-(quinoxalin-5-ylsulfonylmethyl)phenyl]methanone has a molecular weight of 522.65 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-[(3-methyl-1,2-thiazol-4-yl)methyl]piperidin-1-yl]-[4-(quinoxalin-5-ylsulfonylmethyl)phenyl]methanone is sourced from PubChem (CID 147641708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).