[2-[4-benzyl-3-(hydroxymethyl)piperazin-1-yl]-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone

C23H25N3O4S2 — CID 146617035

IUPAC[2-[4-benzyl-3-(hydroxymethyl)piperazin-1-yl]-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1cccc(C(=O)c2cnc(N3CCN(Cc4ccccc4)C(CO)C3)s2)c1
InChIInChI=1S/C23H25N3O4S2/c1-32(29,30)20-9-5-8-18(12-20)22(28)21-13-24-23(31-21)26-11-10-25(19(15-26)16-27)14-17-6-3-2-4-7-17/h2-9,12-13,19,27H,10-11,14-16H2,1H3
InChIKeyTXQQYRXUYXNQDC-UHFFFAOYSA-N
MW471.60 g/mol
LogP2.46
Rot. Bonds7

About [2-[4-benzyl-3-(hydroxymethyl)piperazin-1-yl]-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone

[2-[4-benzyl-3-(hydroxymethyl)piperazin-1-yl]-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone (PubChem CID 146617035) has the molecular formula C23H25N3O4S2 and a molecular weight of 471.60 g/mol. Its IUPAC name is [2-[4-benzyl-3-(hydroxymethyl)piperazin-1-yl]-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[2-[4-benzyl-3-(hydroxymethyl)piperazin-1-yl]-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone
PubChem CID146617035
Molecular FormulaC23H25N3O4S2
Molecular Weight471.60 g/mol
Exact Mass471.13
IUPAC Name[2-[4-benzyl-3-(hydroxymethyl)piperazin-1-yl]-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1cccc(C(=O)c2cnc(N3CCN(Cc4ccccc4)C(CO)C3)s2)c1
InChIInChI=1S/C23H25N3O4S2/c1-32(29,30)20-9-5-8-18(12-20)22(28)21-13-24-23(31-21)26-11-10-25(19(15-26)16-27)14-17-6-3-2-4-7-17/h2-9,12-13,19,27H,10-11,14-16H2,1H3
InChIKeyTXQQYRXUYXNQDC-UHFFFAOYSA-N
XLogP2.46
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone
CID 146570881
[2-[2-(hydroxymethyl)piperidin-1-yl]-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone
CID 146616891
[2-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone
CID 146571057
[2-[(2R)-2-methylmorpholin-4-yl]-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone
CID 146571073
[2-(4-methyl-2-phenylpiperazin-1-yl)-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone
CID 146616910
[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone
CID 146618078
2-(4-benzylsulfonylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 90969521
methyl 2-(4-benzylpiperazin-1-yl)-1,3-thiazole-5-carboxylate
CID 69197930
methyl 2-(4-benzyl-3-ethylpiperazin-1-yl)-4-chloro-1,3-thiazole-5-carboxylate
CID 133458534
2-(4-benzyl-3-propylpiperazin-1-yl)-5-methyl-1,3,4-thiadiazole
CID 133435785
(1,4-dibenzylpiperazin-2-yl)methanol
CID 10827800
(3-methylsulfonylphenyl)-[2-(1,3-oxazol-2-ylmethylamino)-1,3-thiazol-5-yl]methanone
CID 142615632

Frequently Asked Questions

What is the IUPAC name of [2-[4-benzyl-3-(hydroxymethyl)piperazin-1-yl]-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone?
The IUPAC name of [2-[4-benzyl-3-(hydroxymethyl)piperazin-1-yl]-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone (CID 146617035) is [2-[4-benzyl-3-(hydroxymethyl)piperazin-1-yl]-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone.
What is the SMILES notation for [2-[4-benzyl-3-(hydroxymethyl)piperazin-1-yl]-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone?
The canonical SMILES for [2-[4-benzyl-3-(hydroxymethyl)piperazin-1-yl]-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone is CS(=O)(=O)c1cccc(C(=O)c2cnc(N3CCN(Cc4ccccc4)C(CO)C3)s2)c1.
What is the InChIKey of [2-[4-benzyl-3-(hydroxymethyl)piperazin-1-yl]-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone?
The InChIKey is TXQQYRXUYXNQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S2/c1-32(29,30)20-9-5-8-18(12-20)22(28)21-13-24-23(31-21)26-11-10-25(19(15-26)16-27)14-17-6-3-2-4-7-17/h2-9,12-13,19,27H,10-11,14-16H2,1H3.
What are the key properties of [2-[4-benzyl-3-(hydroxymethyl)piperazin-1-yl]-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone?
[2-[4-benzyl-3-(hydroxymethyl)piperazin-1-yl]-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone has a molecular weight of 471.60 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-benzyl-3-(hydroxymethyl)piperazin-1-yl]-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone is sourced from PubChem (CID 146617035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).