[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(2-methylsulfonylphenyl)methanone

C26H31N3O3S2 — CID 3865154

IUPAC[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(2-methylsulfonylphenyl)methanone
SMILESCCN(CC)c1ccc(-c2csc(C3CCN(C(=O)c4ccccc4S(C)(=O)=O)CC3)n2)cc1
InChIInChI=1S/C26H31N3O3S2/c1-4-28(5-2)21-12-10-19(11-13-21)23-18-33-25(27-23)20-14-16-29(17-15-20)26(30)22-8-6-7-9-24(22)34(3,31)32/h6-13,18,20H,4-5,14-17H2,1-3H3
InChIKeyVZTOYKQWCJZPRS-UHFFFAOYSA-N
MW497.69 g/mol
LogP5.08
Rot. Bonds7

About [4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(2-methylsulfonylphenyl)methanone

[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(2-methylsulfonylphenyl)methanone (PubChem CID 3865154) has the molecular formula C26H31N3O3S2 and a molecular weight of 497.69 g/mol. Its IUPAC name is [4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(2-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(2-methylsulfonylphenyl)methanone
PubChem CID3865154
Molecular FormulaC26H31N3O3S2
Molecular Weight497.69 g/mol
Exact Mass497.18
IUPAC Name[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(2-methylsulfonylphenyl)methanone
SMILESCCN(CC)c1ccc(-c2csc(C3CCN(C(=O)c4ccccc4S(C)(=O)=O)CC3)n2)cc1
InChIInChI=1S/C26H31N3O3S2/c1-4-28(5-2)21-12-10-19(11-13-21)23-18-33-25(27-23)20-14-16-29(17-15-20)26(30)22-8-6-7-9-24(22)34(3,31)32/h6-13,18,20H,4-5,14-17H2,1-3H3
InChIKeyVZTOYKQWCJZPRS-UHFFFAOYSA-N
XLogP5.08
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.69
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(3-methoxy-2-nitrophenyl)methanone
CID 23933569
[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone
CID 3875562
[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone
CID 3786153
1-[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 3445283
[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)phenyl]methanone
CID 3854794
2-[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]-3-(4-hydroxyphenyl)prop-2-enenitrile
CID 3857654
N-methyl-N-[1-(2-methylsulfonylbenzoyl)piperidin-4-yl]acetamide
CID 47080407
[4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-pyrrolidin-1-ylmethanone
CID 53037742
[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone
CID 3688431
(2-tert-butyl-1,3-thiazol-5-yl)-[4-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 99806155
(4-ethyl-5-methylthiophen-2-yl)-[4-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 75463147
N-(4-hydroxyphenyl)-N-methyl-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59210258

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(2-methylsulfonylphenyl)methanone?
The IUPAC name of [4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(2-methylsulfonylphenyl)methanone (CID 3865154) is [4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(2-methylsulfonylphenyl)methanone.
What is the SMILES notation for [4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(2-methylsulfonylphenyl)methanone?
The canonical SMILES for [4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(2-methylsulfonylphenyl)methanone is CCN(CC)c1ccc(-c2csc(C3CCN(C(=O)c4ccccc4S(C)(=O)=O)CC3)n2)cc1.
What is the InChIKey of [4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(2-methylsulfonylphenyl)methanone?
The InChIKey is VZTOYKQWCJZPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3S2/c1-4-28(5-2)21-12-10-19(11-13-21)23-18-33-25(27-23)20-14-16-29(17-15-20)26(30)22-8-6-7-9-24(22)34(3,31)32/h6-13,18,20H,4-5,14-17H2,1-3H3.
What are the key properties of [4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(2-methylsulfonylphenyl)methanone?
[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(2-methylsulfonylphenyl)methanone has a molecular weight of 497.69 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(2-methylsulfonylphenyl)methanone is sourced from PubChem (CID 3865154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).