2,4-bis[(2R)-2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one

C47H50N4O7S4 — CID 174659580

IUPAC2,4-bis[(2R)-2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one
SMILESCS(=O)(=O)c1ccc(-c2csc([C@H]3CCCCN3C(COc3ccccc3)C(=O)C(COc3ccccc3)N3CCCC[C@@H]3c3nc(-c4ccc(S(C)(=O)=O)cc4)cs3)n2)cc1
InChIInChI=1S/C47H50N4O7S4/c1-61(53,54)37-23-19-33(20-24-37)39-31-59-46(48-39)41-17-9-11-27-50(41)43(29-57-35-13-5-3-6-14-35)45(52)44(30-58-36-15-7-4-8-16-36)51-28-12-10-18-42(51)47-49-40(32-60-47)34-21-25-38(26-22-34)62(2,55)56/h3-8,13-16,19-26,31-32,41-44H,9-12,17-18,27-30H2,1-2H3/t41-,42-,43?,44?/m1/s1
InChIKeyDFWQBTDONNDLMG-WWYIKPKFSA-N
MW911.21 g/mol
LogP8.96
Rot. Bonds16

About 2,4-bis[(2R)-2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one

2,4-bis[(2R)-2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one (PubChem CID 174659580) has the molecular formula C47H50N4O7S4 and a molecular weight of 911.21 g/mol. Its IUPAC name is 2,4-bis[(2R)-2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one.

Molecular Properties

Compound Name2,4-bis[(2R)-2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one
PubChem CID174659580
Molecular FormulaC47H50N4O7S4
Molecular Weight911.21 g/mol
Exact Mass910.26
IUPAC Name2,4-bis[(2R)-2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one
SMILESCS(=O)(=O)c1ccc(-c2csc([C@H]3CCCCN3C(COc3ccccc3)C(=O)C(COc3ccccc3)N3CCCC[C@@H]3c3nc(-c4ccc(S(C)(=O)=O)cc4)cs3)n2)cc1
InChIInChI=1S/C47H50N4O7S4/c1-61(53,54)37-23-19-33(20-24-37)39-31-59-46(48-39)41-17-9-11-27-50(41)43(29-57-35-13-5-3-6-14-35)45(52)44(30-58-36-15-7-4-8-16-36)51-28-12-10-18-42(51)47-49-40(32-60-47)34-21-25-38(26-22-34)62(2,55)56/h3-8,13-16,19-26,31-32,41-44H,9-12,17-18,27-30H2,1-2H3/t41-,42-,43?,44?/m1/s1
InChIKeyDFWQBTDONNDLMG-WWYIKPKFSA-N
XLogP8.96
TPSA136.07 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500911.21
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 2,4-bis[(2R)-2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one with MolForge

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

Launch Full Analysis

Related Compounds

2,4-bis[(2R)-2-[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one
CID 174659585
2-[2-[4-(6-chloro-3-pyridinyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenoxypropanal
CID 174659584
1-[4-acetyl-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(4-methylsulfonylphenoxy)ethanone
CID 166108101
tert-butyl 2-(4-phenyl-1,3-thiazol-2-yl)piperidine-1-carboxylate
CID 67357840
N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
CID 9246504
1-[4-(cyclohexanecarbonyl)-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 166108079
N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]cyclobutanecarboxamide
CID 9246518
(2R)-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-2-phenoxypropanamide
CID 9246541
N-[4-[4-[1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]phenyl]acetamide
CID 67356960
2-(3-chlorocyclobutyl)-4-(4-methylsulfonylphenyl)-1,3-thiazole
CID 166305504
(2R)-2-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperidine-1-carboxylic acid
CID 141220899
2-[(2R)-2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyacetaldehyde
CID 87550200

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[(2R)-2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one?
The IUPAC name of 2,4-bis[(2R)-2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one (CID 174659580) is 2,4-bis[(2R)-2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one.
What is the SMILES notation for 2,4-bis[(2R)-2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one?
The canonical SMILES for 2,4-bis[(2R)-2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one is CS(=O)(=O)c1ccc(-c2csc([C@H]3CCCCN3C(COc3ccccc3)C(=O)C(COc3ccccc3)N3CCCC[C@@H]3c3nc(-c4ccc(S(C)(=O)=O)cc4)cs3)n2)cc1.
What is the InChIKey of 2,4-bis[(2R)-2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one?
The InChIKey is DFWQBTDONNDLMG-WWYIKPKFSA-N. The full InChI is InChI=1S/C47H50N4O7S4/c1-61(53,54)37-23-19-33(20-24-37)39-31-59-46(48-39)41-17-9-11-27-50(41)43(29-57-35-13-5-3-6-14-35)45(52)44(30-58-36-15-7-4-8-16-36)51-28-12-10-18-42(51)47-49-40(32-60-47)34-21-25-38(26-22-34)62(2,55)56/h3-8,13-16,19-26,31-32,41-44H,9-12,17-18,27-30H2,1-2H3/t41-,42-,43?,44?/m1/s1.
What are the key properties of 2,4-bis[(2R)-2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one?
2,4-bis[(2R)-2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one has a molecular weight of 911.21 g/mol, XLogP of 8.96, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[(2R)-2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one is sourced from PubChem (CID 174659580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).